2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C15H22O3 — CID 14527143

IUPAC2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeyKDLYDQTZNOWHRN-WHOFXGATSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds2

About 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 14527143) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID14527143
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeyKDLYDQTZNOWHRN-WHOFXGATSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

PI 201
CID 9795706
2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 13855811
2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 24039358
2-(4-Hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 22297892
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10357920
2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10470524
2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164611802
(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid
CID 164617150
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164619409
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164619740
2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164622067
2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 164622218

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 14527143) is 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is KDLYDQTZNOWHRN-WHOFXGATSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic 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 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 14527143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).