(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one

C29H30O5 — CID 163073543

IUPAC(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
SMILESCC(C)=CCC[C@@]1(C)C=Cc2c(c(C(=O)C(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1
InChIInChI=1S/C29H30O5/c1-17(2)10-9-14-29(5)15-13-20-27-23(26(32)24(28(20)34-29)25(31)18(3)4)21(16-22(30)33-27)19-11-7-6-8-12-19/h6-8,10-13,15-16,18,32H,9,14H2,1-5H3/t29-/m0/s1
InChIKeyZAENIFBTEWKTCS-LJAQVGFWSA-N
MW458.55 g/mol
LogP6.91
Rot. Bonds6

About (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one

(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one (PubChem CID 163073543) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
PubChem CID163073543
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
SMILESCC(C)=CCC[C@@]1(C)C=Cc2c(c(C(=O)C(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1
InChIInChI=1S/C29H30O5/c1-17(2)10-9-14-29(5)15-13-20-27-23(26(32)24(28(20)34-29)25(31)18(3)4)21(16-22(30)33-27)19-11-7-6-8-12-19/h6-8,10-13,15-16,18,32H,9,14H2,1-5H3/t29-/m0/s1
InChIKeyZAENIFBTEWKTCS-LJAQVGFWSA-N
XLogP6.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The IUPAC name of (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one (CID 163073543) is (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one.
What is the SMILES notation for (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The canonical SMILES for (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one is CC(C)=CCC[C@@]1(C)C=Cc2c(c(C(=O)C(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1.
What is the InChIKey of (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The InChIKey is ZAENIFBTEWKTCS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30O5/c1-17(2)10-9-14-29(5)15-13-20-27-23(26(32)24(28(20)34-29)25(31)18(3)4)21(16-22(30)33-27)19-11-7-6-8-12-19/h6-8,10-13,15-16,18,32H,9,14H2,1-5H3/t29-/m0/s1.
What are the key properties of (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one?
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one has a molecular weight of 458.55 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 163073543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).