(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol

C21H22O3 — CID 10358761

IUPAC(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)C=CC(c3ccccc3)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H22O3/c1-20(2)23-18-17(22)13-14-21(19(18)24-20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-19,22H,1-2H3/t17-,18+,19+/m1/s1
InChIKeyMCLVPZQZSPFDCX-QYZOEREBSA-N
MW322.40 g/mol
LogP3.42
Rot. Bonds2

About (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol

(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol (PubChem CID 10358761) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
PubChem CID10358761
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)C=CC(c3ccccc3)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H22O3/c1-20(2)23-18-17(22)13-14-21(19(18)24-20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-19,22H,1-2H3/t17-,18+,19+/m1/s1
InChIKeyMCLVPZQZSPFDCX-QYZOEREBSA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.42
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-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol (CID 10358761) is (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](O)C=CC(c3ccccc3)(c3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
The InChIKey is MCLVPZQZSPFDCX-QYZOEREBSA-N. The full InChI is InChI=1S/C21H22O3/c1-20(2)23-18-17(22)13-14-21(19(18)24-20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17-19,22H,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol?
(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol has a molecular weight of 322.40 g/mol, XLogP of 3.42, 2 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-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10358761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).