(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one

C18H16O7 — CID 162977638

IUPAC(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@@H]1O2
InChIInChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3/t13-,18-/m0/s1
InChIKeyZVSXALWTWGTZSP-UGSOOPFHSA-N
MW344.32 g/mol
LogP1.64
Rot. Bonds1

About (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one

(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one (PubChem CID 162977638) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one.

Molecular Properties

Compound Name(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
PubChem CID162977638
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@@H]1O2
InChIInChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3/t13-,18-/m0/s1
InChIKeyZVSXALWTWGTZSP-UGSOOPFHSA-N
XLogP1.64
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The IUPAC name of (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one (CID 162977638) is (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one.
What is the SMILES notation for (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The canonical SMILES for (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one is COc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@@H]1O2.
What is the InChIKey of (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The InChIKey is ZVSXALWTWGTZSP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one has a molecular weight of 344.32 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one is sourced from PubChem (CID 162977638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).