(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one

C16H16O5 — CID 162985370

IUPAC(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one
SMILESCOC1=C[C@@H]2Oc3cc(OC)cc(C)c3C(=O)[C@@H]2C(O)=C1
InChIInChI=1S/C16H16O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,13,15,17H,1-3H3/t13-,15+/m0/s1
InChIKeyVPEWYQPRZOSYDH-DZGCQCFKSA-N
MW288.30 g/mol
LogP2.55
Rot. Bonds2

About (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one

(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one (PubChem CID 162985370) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one.

Molecular Properties

Compound Name(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one
PubChem CID162985370
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one
SMILESCOC1=C[C@@H]2Oc3cc(OC)cc(C)c3C(=O)[C@@H]2C(O)=C1
InChIInChI=1S/C16H16O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,13,15,17H,1-3H3/t13-,15+/m0/s1
InChIKeyVPEWYQPRZOSYDH-DZGCQCFKSA-N
XLogP2.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one?
The IUPAC name of (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one (CID 162985370) is (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one.
What is the SMILES notation for (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one?
The canonical SMILES for (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one is COC1=C[C@@H]2Oc3cc(OC)cc(C)c3C(=O)[C@@H]2C(O)=C1.
What is the InChIKey of (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one?
The InChIKey is VPEWYQPRZOSYDH-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H16O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,13,15,17H,1-3H3/t13-,15+/m0/s1.
What are the key properties of (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one?
(4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one has a molecular weight of 288.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1-hydroxy-3,6-dimethoxy-8-methyl-4a,9a-dihydroxanthen-9-one is sourced from PubChem (CID 162985370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).