(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol

C11H18O4 — CID 11469942

IUPAC(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C/C=C\C[C@@H]2O
InChIInChI=1S/C11H18O4/c1-11(2)14-9-7(12)5-3-4-6-8(13)10(9)15-11/h3-4,7-10,12-13H,5-6H2,1-2H3/b4-3-/t7-,8-,9-,10-/m0/s1
InChIKeyGZPXIJJVDWCWLC-LTPMQZMNSA-N
MW214.26 g/mol
LogP0.58
Rot. Bonds

About (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol

(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol (PubChem CID 11469942) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol.

Molecular Properties

Compound Name(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol
PubChem CID11469942
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C/C=C\C[C@@H]2O
InChIInChI=1S/C11H18O4/c1-11(2)14-9-7(12)5-3-4-6-8(13)10(9)15-11/h3-4,7-10,12-13H,5-6H2,1-2H3/b4-3-/t7-,8-,9-,10-/m0/s1
InChIKeyGZPXIJJVDWCWLC-LTPMQZMNSA-N
XLogP0.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol?
The IUPAC name of (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol (CID 11469942) is (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol.
What is the SMILES notation for (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol?
The canonical SMILES for (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C/C=C\C[C@@H]2O.
What is the InChIKey of (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol?
The InChIKey is GZPXIJJVDWCWLC-LTPMQZMNSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2)14-9-7(12)5-3-4-6-8(13)10(9)15-11/h3-4,7-10,12-13H,5-6H2,1-2H3/b4-3-/t7-,8-,9-,10-/m0/s1.
What are the key properties of (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol?
(3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol has a molecular weight of 214.26 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6Z,9S,9aS)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-4,9-diol is sourced from PubChem (CID 11469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).