2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C15H22O3 — CID 163059403

IUPAC2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(CO)=C2C1
InChIInChI=1S/C15H22O3/c1-10(14(17)18)11-5-7-15(2)6-3-4-12(9-16)13(15)8-11/h11,16H,1,3-9H2,2H3,(H,17,18)/t11-,15-/m1/s1
InChIKeyAZBXHHKPJVBKTN-IAQYHMDHSA-N
MW250.34 g/mol
LogP2.91
Rot. Bonds3

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

2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 163059403) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID163059403
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(CO)=C2C1
InChIInChI=1S/C15H22O3/c1-10(14(17)18)11-5-7-15(2)6-3-4-12(9-16)13(15)8-11/h11,16H,1,3-9H2,2H3,(H,17,18)/t11-,15-/m1/s1
InChIKeyAZBXHHKPJVBKTN-IAQYHMDHSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.91
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

(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Isocostic acid
CID 10922464
Pterodonoic acid
CID 11054003
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
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10353893
3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
CID 14864220
2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 24039358
(8R,8aS)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 38351683
(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 162656392
(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-alpha-methylene-7-oxo-2-naphthaleneacetic acid
CID 10900924

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 163059403) is 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(CO)=C2C1.
What is the InChIKey of 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is AZBXHHKPJVBKTN-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(14(17)18)11-5-7-15(2)6-3-4-12(9-16)13(15)8-11/h11,16H,1,3-9H2,2H3,(H,17,18)/t11-,15-/m1/s1.
What are the key properties of 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-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 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 163059403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).