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

C15H22O3 — CID 26087992

IUPAC2-[(2S,3S,4aR)-3-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[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15+/m0/s1
InChIKeyMMLPRYWSGSVRRN-CORIIIEPSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds2

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

2-[(2S,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 26087992) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2S,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID26087992
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2S,3S,4aR)-3-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[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15+/m0/s1
InChIKeyMMLPRYWSGSVRRN-CORIIIEPSA-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

2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate
CID 57371389
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994156
(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994175
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876698
3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3732628
(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
2-[(1R,3E,7E,10R)-10-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90657347
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 163051234
(3S,3aR,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920890
[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
CID 7078320

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4aR)-3-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,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 26087992) is 2-[(2S,3S,4aR)-3-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,3S,4aR)-3-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,3S,4aR)-3-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[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is MMLPRYWSGSVRRN-CORIIIEPSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)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,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,3S,4aR)-3-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,3S,4aR)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 26087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).