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

C23H38O3 — CID 10090061

IUPAC(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](CC3CCCCC3)C=C(CC3CCCCC3)[C@H]2O1
InChIInChI=1S/C23H38O3/c1-23(2)25-21-19(14-17-11-7-4-8-12-17)15-18(20(24)22(21)26-23)13-16-9-5-3-6-10-16/h15-18,20-22,24H,3-14H2,1-2H3/t18-,20-,21-,22+/m1/s1
InChIKeyAQYSHESPSQLLJA-NMIHRBCNSA-N
MW362.55 g/mol
LogP5.36
Rot. Bonds4

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

(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10090061) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10090061
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](CC3CCCCC3)C=C(CC3CCCCC3)[C@H]2O1
InChIInChI=1S/C23H38O3/c1-23(2)25-21-19(14-17-11-7-4-8-12-17)15-18(20(24)22(21)26-23)13-16-9-5-3-6-10-16/h15-18,20-22,24H,3-14H2,1-2H3/t18-,20-,21-,22+/m1/s1
InChIKeyAQYSHESPSQLLJA-NMIHRBCNSA-N
XLogP5.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.36
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,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10090061) is (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](O)[C@H](CC3CCCCC3)C=C(CC3CCCCC3)[C@H]2O1.
What is the InChIKey of (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is AQYSHESPSQLLJA-NMIHRBCNSA-N. The full InChI is InChI=1S/C23H38O3/c1-23(2)25-21-19(14-17-11-7-4-8-12-17)15-18(20(24)22(21)26-23)13-16-9-5-3-6-10-16/h15-18,20-22,24H,3-14H2,1-2H3/t18-,20-,21-,22+/m1/s1.
What are the key properties of (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 362.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10090061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).