(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

C20H20O4 — CID 132557405

IUPAC(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESCOc1ccccc1[C@H]1CC(=O)C[C@H]2c3ccccc3O[C@H](O)[C@H]12
InChIInChI=1S/C20H20O4/c1-23-17-8-4-2-6-13(17)15-10-12(21)11-16-14-7-3-5-9-18(14)24-20(22)19(15)16/h2-9,15-16,19-20,22H,10-11H2,1H3/t15-,16+,19-,20+/m1/s1
InChIKeyBWXLQSGZHBISNR-GJJHYRHESA-N
MW324.38 g/mol
LogP3.25
Rot. Bonds2

About (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (PubChem CID 132557405) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
PubChem CID132557405
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESCOc1ccccc1[C@H]1CC(=O)C[C@H]2c3ccccc3O[C@H](O)[C@H]12
InChIInChI=1S/C20H20O4/c1-23-17-8-4-2-6-13(17)15-10-12(21)11-16-14-7-3-5-9-18(14)24-20(22)19(15)16/h2-9,15-16,19-20,22H,10-11H2,1H3/t15-,16+,19-,20+/m1/s1
InChIKeyBWXLQSGZHBISNR-GJJHYRHESA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The IUPAC name of (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (CID 132557405) is (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The canonical SMILES for (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is COc1ccccc1[C@H]1CC(=O)C[C@H]2c3ccccc3O[C@H](O)[C@H]12.
What is the InChIKey of (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The InChIKey is BWXLQSGZHBISNR-GJJHYRHESA-N. The full InChI is InChI=1S/C20H20O4/c1-23-17-8-4-2-6-13(17)15-10-12(21)11-16-14-7-3-5-9-18(14)24-20(22)19(15)16/h2-9,15-16,19-20,22H,10-11H2,1H3/t15-,16+,19-,20+/m1/s1.
What are the key properties of (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
(6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one has a molecular weight of 324.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7S,10aR)-6-hydroxy-7-(2-methoxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 132557405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).