(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol

C21H32O6 — CID 178184629

IUPAC(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
SMILESC=C[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C21H32O6/c1-2-14-16(22)18-19(27-21(26-18)11-7-4-8-12-21)17(24-14)15-13-23-20(25-15)9-5-3-6-10-20/h2,14-19,22H,1,3-13H2/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyHCMFQXGWUYDTOL-CABLIKTCSA-N
MW380.48 g/mol
LogP2.82
Rot. Bonds2

About (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol

(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol (PubChem CID 178184629) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
PubChem CID178184629
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
SMILESC=C[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C21H32O6/c1-2-14-16(22)18-19(27-21(26-18)11-7-4-8-12-21)17(24-14)15-13-23-20(25-15)9-5-3-6-10-20/h2,14-19,22H,1,3-13H2/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyHCMFQXGWUYDTOL-CABLIKTCSA-N
XLogP2.82
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol (CID 178184629) is (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol.
What is the SMILES notation for (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol is C=C[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O.
What is the InChIKey of (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The InChIKey is HCMFQXGWUYDTOL-CABLIKTCSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-14-16(22)18-19(27-21(26-18)11-7-4-8-12-21)17(24-14)15-13-23-20(25-15)9-5-3-6-10-20/h2,14-19,22H,1,3-13H2/t14-,15+,16-,17-,18-,19+/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol has a molecular weight of 380.48 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol is sourced from PubChem (CID 178184629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).