(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

C19H30O6 — CID 122545196

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
SMILESC=CC[C@@H]1O[C@@H]([C@H]2COC(C)(C)O2)C2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C19H30O6/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/h4,12-17,20H,1,5-11H2,2-3H3/t12-,13+,14-,15-,16-,17?/m0/s1
InChIKeyDWGYDYYDWIOESZ-WXAQFZJOSA-N
MW354.44 g/mol
LogP2.29
Rot. Bonds3

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

(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 (PubChem CID 122545196) has the molecular formula C19H30O6 and a molecular weight of 354.44 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.

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
PubChem CID122545196
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
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
SMILESC=CC[C@@H]1O[C@@H]([C@H]2COC(C)(C)O2)C2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C19H30O6/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/h4,12-17,20H,1,5-11H2,2-3H3/t12-,13+,14-,15-,16-,17?/m0/s1
InChIKeyDWGYDYYDWIOESZ-WXAQFZJOSA-N
XLogP2.29
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 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;(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
(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
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
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane
CID 11087251
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
CID 131971311
CID 131971311
(3aR,5R,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(1R,2S,5R,7R)-9,9-dimethyl-3,6,8,10-tetraoxatricyclo[5.3.0.02,5]decane
CID 159120350

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?
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 (CID 122545196) 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.
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?
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 is 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?
The InChIKey is DWGYDYYDWIOESZ-WXAQFZJOSA-N. The full InChI is InChI=1S/C19H30O6/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/h4,12-17,20H,1,5-11H2,2-3H3/t12-,13+,14-,15-,16-,17?/m0/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?
(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 has a molecular weight of 354.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 122545196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).