(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C16H26O3 — CID 70100660

IUPAC(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2[C@@H](CC3CCCCC3)C=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H26O3/c1-16(2)18-14-12(8-9-13(17)15(14)19-16)10-11-6-4-3-5-7-11/h8-9,11-15,17H,3-7,10H2,1-2H3/t12-,13-,14?,15+/m1/s1
InChIKeyQXSNDJRCNKHSSA-VOFREWHGSA-N
MW266.38 g/mol
LogP3.02
Rot. Bonds2

About (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 70100660) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID70100660
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2[C@@H](CC3CCCCC3)C=C[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H26O3/c1-16(2)18-14-12(8-9-13(17)15(14)19-16)10-11-6-4-3-5-7-11/h8-9,11-15,17H,3-7,10H2,1-2H3/t12-,13-,14?,15+/m1/s1
InChIKeyQXSNDJRCNKHSSA-VOFREWHGSA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.02
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,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 70100660) is (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)OC2[C@@H](CC3CCCCC3)C=C[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is QXSNDJRCNKHSSA-VOFREWHGSA-N. The full InChI is InChI=1S/C16H26O3/c1-16(2)18-14-12(8-9-13(17)15(14)19-16)10-11-6-4-3-5-7-11/h8-9,11-15,17H,3-7,10H2,1-2H3/t12-,13-,14?,15+/m1/s1.
What are the key properties of (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 266.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S)-7-(cyclohexylmethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 70100660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).