(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

C17H21ClO3 — CID 73355354

IUPAC(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3cccc(Cl)c3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21ClO3/c1-10-6-7-13-16(15(10)19)21-14(9-17(13,2)20)11-4-3-5-12(18)8-11/h3-6,8,13-16,19-20H,7,9H2,1-2H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyIQAKJAXVZGAQBY-AKWQBFHWSA-N
MW308.81 g/mol
LogP3.25
Rot. Bonds1

About (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 73355354) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID73355354
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3cccc(Cl)c3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21ClO3/c1-10-6-7-13-16(15(10)19)21-14(9-17(13,2)20)11-4-3-5-12(18)8-11/h3-6,8,13-16,19-20H,7,9H2,1-2H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyIQAKJAXVZGAQBY-AKWQBFHWSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
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 (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 73355354) is (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is CC1=CC[C@@H]2[C@@H](O[C@H](c3cccc(Cl)c3)CC2(C)O)[C@@H]1O.
What is the InChIKey of (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is IQAKJAXVZGAQBY-AKWQBFHWSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-10-6-7-13-16(15(10)19)21-14(9-17(13,2)20)11-4-3-5-12(18)8-11/h3-6,8,13-16,19-20H,7,9H2,1-2H3/t13-,14+,15-,16-,17?/m1/s1.
What are the key properties of (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 308.81 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8R,8aR)-2-(3-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 73355354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).