(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C10H16O3 — CID 18666802

IUPAC(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=CC[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O3/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4,7-9,11H,5H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyCOPUCHSMEGAZQR-HLTSFMKQSA-N
MW184.23 g/mol
LogP1.22
Rot. Bonds

About (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 18666802) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID18666802
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=CC[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H16O3/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4,7-9,11H,5H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyCOPUCHSMEGAZQR-HLTSFMKQSA-N
XLogP1.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 18666802) is (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1=CC[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is COPUCHSMEGAZQR-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4,7-9,11H,5H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 184.23 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 18666802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).