(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C22H26O5 — CID 7103304

IUPAC(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCOc1ccc([C@@H]2C[C@H]([C@H]3C(=O)CCC[C@H]3O)C3=C(CCCC3=O)O2)cc1
InChIInChI=1S/C22H26O5/c1-26-14-10-8-13(9-11-14)20-12-15(21-16(23)4-2-5-17(21)24)22-18(25)6-3-7-19(22)27-20/h8-11,15-16,20-21,23H,2-7,12H2,1H3/t15-,16-,20+,21-/m1/s1
InChIKeyQRSLYQPONMQITO-WWEWDKITSA-N
MW370.45 g/mol
LogP3.51
Rot. Bonds3

About (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one

(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 7103304) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID7103304
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCOc1ccc([C@@H]2C[C@H]([C@H]3C(=O)CCC[C@H]3O)C3=C(CCCC3=O)O2)cc1
InChIInChI=1S/C22H26O5/c1-26-14-10-8-13(9-11-14)20-12-15(21-16(23)4-2-5-17(21)24)22-18(25)6-3-7-19(22)27-20/h8-11,15-16,20-21,23H,2-7,12H2,1H3/t15-,16-,20+,21-/m1/s1
InChIKeyQRSLYQPONMQITO-WWEWDKITSA-N
XLogP3.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 7103304) is (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one is COc1ccc([C@@H]2C[C@H]([C@H]3C(=O)CCC[C@H]3O)C3=C(CCCC3=O)O2)cc1.
What is the InChIKey of (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is QRSLYQPONMQITO-WWEWDKITSA-N. The full InChI is InChI=1S/C22H26O5/c1-26-14-10-8-13(9-11-14)20-12-15(21-16(23)4-2-5-17(21)24)22-18(25)6-3-7-19(22)27-20/h8-11,15-16,20-21,23H,2-7,12H2,1H3/t15-,16-,20+,21-/m1/s1.
What are the key properties of (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 370.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 7103304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).