(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid

C15H22O3 — CID 38364106

IUPAC(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid
SMILESCC(C)(O)C1=CC[C@]2(C)CC=C(C(=O)O)CC[C@H]12
InChIInChI=1S/C15H22O3/c1-14(2,18)11-7-9-15(3)8-6-10(13(16)17)4-5-12(11)15/h6-7,12,18H,4-5,8-9H2,1-3H3,(H,16,17)/t12-,15+/m1/s1
InChIKeyFRQNMWRDOPEOTC-DOMZBBRYSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds2

About (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid

(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid (PubChem CID 38364106) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid
PubChem CID38364106
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid
SMILESCC(C)(O)C1=CC[C@]2(C)CC=C(C(=O)O)CC[C@H]12
InChIInChI=1S/C15H22O3/c1-14(2,18)11-7-9-15(3)8-6-10(13(16)17)4-5-12(11)15/h6-7,12,18H,4-5,8-9H2,1-3H3,(H,16,17)/t12-,15+/m1/s1
InChIKeyFRQNMWRDOPEOTC-DOMZBBRYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
CID 125416483
(3aS,5E,9Z,12aR)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 22297663
2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
CID 21147579
4-hydroxycyclohexene-1-carboxylic acid
CID 45116548
(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid
CID 124869298
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
CID 162824406
3-methylcyclopentene-1-carboxylic acid
CID 12779737
4-methylcycloheptene-1-carboxylic acid
CID 174263843
4-butylcyclohexene-1-carboxylic acid
CID 14066826
4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid
CID 28809
(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
CID 102285224

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid?
The IUPAC name of (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid (CID 38364106) is (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid?
The canonical SMILES for (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid is CC(C)(O)C1=CC[C@]2(C)CC=C(C(=O)O)CC[C@H]12.
What is the InChIKey of (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid?
The InChIKey is FRQNMWRDOPEOTC-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,18)11-7-9-15(3)8-6-10(13(16)17)4-5-12(11)15/h6-7,12,18H,4-5,8-9H2,1-3H3,(H,16,17)/t12-,15+/m1/s1.
What are the key properties of (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid?
(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid is sourced from PubChem (CID 38364106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).