(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one

C15H16O5 — CID 139590287

IUPAC(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one
SMILESC[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@@H]2O
InChIInChI=1S/C15H16O5/c1-15-9(3-2-4-12(15)18)14(19)13-10(17)5-8(7-16)6-11(13)20-15/h3,5-6,12,16-18H,2,4,7H2,1H3/t12-,15-/m0/s1
InChIKeyOQWMEJGQUQQIND-WFASDCNBSA-N
MW276.29 g/mol
LogP1.30
Rot. Bonds1

About (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one

(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one (PubChem CID 139590287) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one.

Molecular Properties

Compound Name(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one
PubChem CID139590287
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one
SMILESC[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@@H]2O
InChIInChI=1S/C15H16O5/c1-15-9(3-2-4-12(15)18)14(19)13-10(17)5-8(7-16)6-11(13)20-15/h3,5-6,12,16-18H,2,4,7H2,1H3/t12-,15-/m0/s1
InChIKeyOQWMEJGQUQQIND-WFASDCNBSA-N
XLogP1.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one?
The IUPAC name of (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one (CID 139590287) is (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one.
What is the SMILES notation for (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one?
The canonical SMILES for (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one is C[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@@H]2O.
What is the InChIKey of (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one?
The InChIKey is OQWMEJGQUQQIND-WFASDCNBSA-N. The full InChI is InChI=1S/C15H16O5/c1-15-9(3-2-4-12(15)18)14(19)13-10(17)5-8(7-16)6-11(13)20-15/h3,5-6,12,16-18H,2,4,7H2,1H3/t12-,15-/m0/s1.
What are the key properties of (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one?
(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one has a molecular weight of 276.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one is sourced from PubChem (CID 139590287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).