(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane

C37H62O11 — CID 159410111

IUPAC(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
SMILESC.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1C.C=CC[C@@H]1O[C@@H]([C@H]2COC(C)(C)O2)C2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C19H30O6.C17H28O5.CH4/c1-4-8-12-14(20)16-17(25-19(24-16)9-6-5-7-10-19)15(22-12)13-11-21-18(2,3)23-13;1-3-7-13-11(2)14-16(15(20-13)12(19)10-18)22-17(21-14)8-5-4-6-9-17;/h4,12-17,20H,1,5-11H2,2-3H3;3,11-16,18-19H,1,4-10H2,2H3;1H4/t12-,13+,14-,15-,16-,17?;11-,12+,13-,14-,15-,16?;/m00./s1
InChIKeyLOLXRXFUFSWOTC-QVCRVCPPSA-N
MW682.89 g/mol
LogP4.69
Rot. Bonds7

About (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane

(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane (PubChem CID 159410111) has the molecular formula C37H62O11 and a molecular weight of 682.89 g/mol. Its IUPAC name is (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane.

Molecular Properties

Compound Name(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
PubChem CID159410111
Molecular FormulaC37H62O11
Molecular Weight682.89 g/mol
Exact Mass682.43
IUPAC Name(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
SMILESC.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1C.C=CC[C@@H]1O[C@@H]([C@H]2COC(C)(C)O2)C2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C19H30O6.C17H28O5.CH4/c1-4-8-12-14(20)16-17(25-19(24-16)9-6-5-7-10-19)15(22-12)13-11-21-18(2,3)23-13;1-3-7-13-11(2)14-16(15(20-13)12(19)10-18)22-17(21-14)8-5-4-6-9-17;/h4,12-17,20H,1,5-11H2,2-3H3;3,11-16,18-19H,1,4-10H2,2H3;1H4/t12-,13+,14-,15-,16-,17?;11-,12+,13-,14-,15-,16?;/m00./s1
InChIKeyLOLXRXFUFSWOTC-QVCRVCPPSA-N
XLogP4.69
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane with MolForge

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Related Compounds

(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-hydroxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
CID 157241901
(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 122545196
(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol
CID 159035233
[(3aR,4S,6S)-4-[(1R)-1,2-dihydroxyethyl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 118056742
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
CID 160950059
CID 160950059
(3aR,6S)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157156480
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(1R)-1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol;(1R)-1-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol;tert-butyl-chloro-dimethylsilane
CID 159742597
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
CID 11406363
CID 11406363
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane?
The IUPAC name of (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane (CID 159410111) is (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane.
What is the SMILES notation for (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane?
The canonical SMILES for (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane is C.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1C.C=CC[C@@H]1O[C@@H]([C@H]2COC(C)(C)O2)C2OC3(CCCCC3)O[C@H]2[C@H]1O.
What is the InChIKey of (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane?
The InChIKey is LOLXRXFUFSWOTC-QVCRVCPPSA-N. The full InChI is InChI=1S/C19H30O6.C17H28O5.CH4/c1-4-8-12-14(20)16-17(25-19(24-16)9-6-5-7-10-19)15(22-12)13-11-21-18(2,3)23-13;1-3-7-13-11(2)14-16(15(20-13)12(19)10-18)22-17(21-14)8-5-4-6-9-17;/h4,12-17,20H,1,5-11H2,2-3H3;3,11-16,18-19H,1,4-10H2,2H3;1H4/t12-,13+,14-,15-,16-,17?;11-,12+,13-,14-,15-,16?;/m00./s1.
What are the key properties of (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane?
(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane has a molecular weight of 682.89 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane is sourced from PubChem (CID 159410111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).