5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

C38H40O8 — CID 162889992

IUPAC5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
SMILESC=CC(C)(C)c1c2c(c(O)c3cc([C@H]4CC(C)(C)Oc5c4c(O)c4ccc(=O)oc4c5C(C)(C)C=C)c(=O)oc13)C=CC(C)(C)O2
InChIInChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m1/s1
InChIKeyFURJBUFALVRNOD-HSZRJFAPSA-N
MW624.73 g/mol
LogP8.11
Rot. Bonds5

About 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one (PubChem CID 162889992) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
PubChem CID162889992
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
SMILESC=CC(C)(C)c1c2c(c(O)c3cc([C@H]4CC(C)(C)Oc5c4c(O)c4ccc(=O)oc4c5C(C)(C)C=C)c(=O)oc13)C=CC(C)(C)O2
InChIInChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m1/s1
InChIKeyFURJBUFALVRNOD-HSZRJFAPSA-N
XLogP8.11
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one?
The IUPAC name of 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one (CID 162889992) is 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one.
What is the SMILES notation for 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one?
The canonical SMILES for 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one is C=CC(C)(C)c1c2c(c(O)c3cc([C@H]4CC(C)(C)Oc5c4c(O)c4ccc(=O)oc4c5C(C)(C)C=C)c(=O)oc13)C=CC(C)(C)O2.
What is the InChIKey of 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one?
The InChIKey is FURJBUFALVRNOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m1/s1.
What are the key properties of 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one?
5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one has a molecular weight of 624.73 g/mol, XLogP of 8.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 162889992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).