(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one

C13H14O2 — CID 10726796

IUPAC(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
SMILESO=C1c2ccccc2O[C@H]2CCCC[C@@H]12
InChIInChI=1S/C13H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7,10,12H,2,4,6,8H2/t10-,12+/m1/s1
InChIKeyLDHODWRZZBYIIJ-PWSUYJOCSA-N
MW202.25 g/mol
LogP2.82
Rot. Bonds

About (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one

(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one (PubChem CID 10726796) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one.

Molecular Properties

Compound Name(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
PubChem CID10726796
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
SMILESO=C1c2ccccc2O[C@H]2CCCC[C@@H]12
InChIInChI=1S/C13H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7,10,12H,2,4,6,8H2/t10-,12+/m1/s1
InChIKeyLDHODWRZZBYIIJ-PWSUYJOCSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one?
The IUPAC name of (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one (CID 10726796) is (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one.
What is the SMILES notation for (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one?
The canonical SMILES for (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one is O=C1c2ccccc2O[C@H]2CCCC[C@@H]12.
What is the InChIKey of (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one?
The InChIKey is LDHODWRZZBYIIJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7,10,12H,2,4,6,8H2/t10-,12+/m1/s1.
What are the key properties of (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one?
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one has a molecular weight of 202.25 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one is sourced from PubChem (CID 10726796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).