(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one

C27H31NO5 — CID 11655315

IUPAC(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1
InChIKeyCPWPNTRWIIAFEG-DOEKTCAHSA-N
MW449.55 g/mol
LogP4.81
Rot. Bonds6

About (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one

(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one (PubChem CID 11655315) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one.

Molecular Properties

Compound Name(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
PubChem CID11655315
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1
InChIKeyCPWPNTRWIIAFEG-DOEKTCAHSA-N
XLogP4.81
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one?
The IUPAC name of (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one (CID 11655315) is (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one.
What is the SMILES notation for (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one?
The canonical SMILES for (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one is COc1ccc([C@@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)NC(=O)[C@@H]2OC)cc1.
What is the InChIKey of (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one?
The InChIKey is CPWPNTRWIIAFEG-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1.
What are the key properties of (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one?
(2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one has a molecular weight of 449.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one is sourced from PubChem (CID 11655315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).