(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid

C15H24O3 — CID 102027801

IUPAC(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1C=C(C(=O)O)CC[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9(2)11-6-7-15(3)12(11)8-10(14(17)18)4-5-13(15)16/h8-9,11-13,16H,4-7H2,1-3H3,(H,17,18)/t11-,12-,13+,15+/m1/s1
InChIKeyAFZYVLSAQGQODC-CXTNEJHOSA-N
MW252.35 g/mol
LogP2.84
Rot. Bonds2

About (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid

(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid (PubChem CID 102027801) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid
PubChem CID102027801
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1C=C(C(=O)O)CC[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9(2)11-6-7-15(3)12(11)8-10(14(17)18)4-5-13(15)16/h8-9,11-13,16H,4-7H2,1-3H3,(H,17,18)/t11-,12-,13+,15+/m1/s1
InChIKeyAFZYVLSAQGQODC-CXTNEJHOSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid?
The IUPAC name of (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid (CID 102027801) is (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid.
What is the SMILES notation for (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid?
The canonical SMILES for (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid is CC(C)[C@H]1CC[C@@]2(C)[C@@H]1C=C(C(=O)O)CC[C@@H]2O.
What is the InChIKey of (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid?
The InChIKey is AFZYVLSAQGQODC-CXTNEJHOSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-6-7-15(3)12(11)8-10(14(17)18)4-5-13(15)16/h8-9,11-13,16H,4-7H2,1-3H3,(H,17,18)/t11-,12-,13+,15+/m1/s1.
What are the key properties of (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid?
(3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carboxylic acid is sourced from PubChem (CID 102027801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).