2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid

C20H16O5 — CID 146337732

IUPAC2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1c2ccc(O)cc2O[C@@H]2C=C(O)C=CC12
InChIInChI=1S/C20H16O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,15,17,19,21-22H,(H,23,24)/t15?,17-,19+/m1/s1
InChIKeyTVXLXLNEAMGISW-IMNIMJDZSA-N
MW336.34 g/mol
LogP3.61
Rot. Bonds2

About 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid

2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid (PubChem CID 146337732) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid
PubChem CID146337732
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1c2ccc(O)cc2O[C@@H]2C=C(O)C=CC12
InChIInChI=1S/C20H16O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,15,17,19,21-22H,(H,23,24)/t15?,17-,19+/m1/s1
InChIKeyTVXLXLNEAMGISW-IMNIMJDZSA-N
XLogP3.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid (CID 146337732) is 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1[C@@H]1c2ccc(O)cc2O[C@@H]2C=C(O)C=CC12.
What is the InChIKey of 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid?
The InChIKey is TVXLXLNEAMGISW-IMNIMJDZSA-N. The full InChI is InChI=1S/C20H16O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,15,17,19,21-22H,(H,23,24)/t15?,17-,19+/m1/s1.
What are the key properties of 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid?
2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 146337732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).