(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

C36H60O12 — CID 157241901

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-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
SMILESC.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1O.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.C16H26O6.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;1-2-6-11-12(19)14-15(13(20-11)10(18)9-17)22-16(21-14)7-4-3-5-8-16;/h4,12-17,20H,1,5-11H2,2-3H3;2,10-15,17-19H,1,3-9H2;1H4/t12-,13+,14-,15-,16-,17?;10-,11+,12+,13+,14+,15?;/m01./s1
InChIKeyAVHUTKVFLVYSDJ-JQMBYYJXSA-N
MW684.86 g/mol
LogP3.41
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-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

(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 (PubChem CID 157241901) has the molecular formula C36H60O12 and a molecular weight of 684.86 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-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.

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-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
PubChem CID157241901
Molecular FormulaC36H60O12
Molecular Weight684.86 g/mol
Exact Mass684.41
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-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
SMILESC.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1O.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.C16H26O6.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;1-2-6-11-12(19)14-15(13(20-11)10(18)9-17)22-16(21-14)7-4-3-5-8-16;/h4,12-17,20H,1,5-11H2,2-3H3;2,10-15,17-19H,1,3-9H2;1H4/t12-,13+,14-,15-,16-,17?;10-,11+,12+,13+,14+,15?;/m01./s1
InChIKeyAVHUTKVFLVYSDJ-JQMBYYJXSA-N
XLogP3.41
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(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
[(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
(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
CID 11406363
CID 11406363
(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
(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
(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
CID 129359767
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075

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-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?
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-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) 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-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.
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-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?
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-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 is C.C=CC[C@@H]1O[C@@H]([C@H](O)CO)C2OC3(CCCCC3)O[C@H]2[C@H]1O.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-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?
The InChIKey is AVHUTKVFLVYSDJ-JQMBYYJXSA-N. The full InChI is InChI=1S/C19H30O6.C16H26O6.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;1-2-6-11-12(19)14-15(13(20-11)10(18)9-17)22-16(21-14)7-4-3-5-8-16;/h4,12-17,20H,1,5-11H2,2-3H3;2,10-15,17-19H,1,3-9H2;1H4/t12-,13+,14-,15-,16-,17?;10-,11+,12+,13+,14+,15?;/m01./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-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?
(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 has a molecular weight of 684.86 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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-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 is sourced from PubChem (CID 157241901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).