2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid

C19H20O3 — CID 165350978

IUPAC2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid
SMILESO=C(O)C12CCCCC1c1ccc3cc(O)ccc3c1CC2
InChIInChI=1S/C19H20O3/c20-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(21)22)9-2-1-3-17(16)19/h4-7,11,17,20H,1-3,8-10H2,(H,21,22)
InChIKeyFXVCPBPSLAUIIH-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.22
Rot. Bonds1

About 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid

2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid (PubChem CID 165350978) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid
PubChem CID165350978
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid
SMILESO=C(O)C12CCCCC1c1ccc3cc(O)ccc3c1CC2
InChIInChI=1S/C19H20O3/c20-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(21)22)9-2-1-3-17(16)19/h4-7,11,17,20H,1-3,8-10H2,(H,21,22)
InChIKeyFXVCPBPSLAUIIH-UHFFFAOYSA-N
XLogP4.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid?
The IUPAC name of 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid (CID 165350978) is 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid.
What is the SMILES notation for 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid?
The canonical SMILES for 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid is O=C(O)C12CCCCC1c1ccc3cc(O)ccc3c1CC2.
What is the InChIKey of 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid?
The InChIKey is FXVCPBPSLAUIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c20-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(21)22)9-2-1-3-17(16)19/h4-7,11,17,20H,1-3,8-10H2,(H,21,22).
What are the key properties of 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid?
2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 4.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid is sourced from PubChem (CID 165350978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).