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

C16H25ClO3 — CID 10266840

IUPAC(3aS,4R,5S,7aS)-7-chloro-5-(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(Cl)[C@H]2O1
InChIInChI=1S/C16H25ClO3/c1-16(2)19-14-12(17)9-11(13(18)15(14)20-16)8-10-6-4-3-5-7-10/h9-11,13-15,18H,3-8H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyDKNHBNWENBODMR-MYPMTAMASA-N
MW300.83 g/mol
LogP3.59
Rot. Bonds2

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

(3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10266840) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10266840
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name(3aS,4R,5S,7aS)-7-chloro-5-(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(Cl)[C@H]2O1
InChIInChI=1S/C16H25ClO3/c1-16(2)19-14-12(17)9-11(13(18)15(14)20-16)8-10-6-4-3-5-7-10/h9-11,13-15,18H,3-8H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyDKNHBNWENBODMR-MYPMTAMASA-N
XLogP3.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10266840) is (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5S,7aS)-7-chloro-5-(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(Cl)[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is DKNHBNWENBODMR-MYPMTAMASA-N. The full InChI is InChI=1S/C16H25ClO3/c1-16(2)19-14-12(17)9-11(13(18)15(14)20-16)8-10-6-4-3-5-7-10/h9-11,13-15,18H,3-8H2,1-2H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 300.83 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-7-chloro-5-(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10266840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).