(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one

C27H20O7 — CID 6713083

IUPAC(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCOc1ccc([C@@H]2C=C(c3ccc4c(c3)OCO4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H20O7/c1-29-20-9-7-15(11-23(20)30-2)18-13-22(16-8-10-21-24(12-16)32-14-31-21)33-26-17-5-3-4-6-19(17)34-27(28)25(18)26/h3-13,18H,14H2,1-2H3/t18-/m0/s1
InChIKeyAXGMPAAIRJSHFS-SFHVURJKSA-N
MW456.45 g/mol
LogP5.10
Rot. Bonds4

About (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one

(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 6713083) has the molecular formula C27H20O7 and a molecular weight of 456.45 g/mol. Its IUPAC name is (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID6713083
Molecular FormulaC27H20O7
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCOc1ccc([C@@H]2C=C(c3ccc4c(c3)OCO4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H20O7/c1-29-20-9-7-15(11-23(20)30-2)18-13-22(16-8-10-21-24(12-16)32-14-31-21)33-26-17-5-3-4-6-19(17)34-27(28)25(18)26/h3-13,18H,14H2,1-2H3/t18-/m0/s1
InChIKeyAXGMPAAIRJSHFS-SFHVURJKSA-N
XLogP5.10
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one (CID 6713083) is (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one is COc1ccc([C@@H]2C=C(c3ccc4c(c3)OCO4)Oc3c2c(=O)oc2ccccc32)cc1OC.
What is the InChIKey of (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is AXGMPAAIRJSHFS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H20O7/c1-29-20-9-7-15(11-23(20)30-2)18-13-22(16-8-10-21-24(12-16)32-14-31-21)33-26-17-5-3-4-6-19(17)34-27(28)25(18)26/h3-13,18H,14H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one?
(4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 456.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 6713083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).