2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C15H22O3 — CID 51693495

IUPAC2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)CCCC(=C)[C@@H]2C1
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,1-2,4-8H2,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1
InChIKeyIBJRJSQUSVUUDO-ABHRYQDASA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds2

About 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 51693495) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID51693495
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)CCCC(=C)[C@@H]2C1
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,1-2,4-8H2,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1
InChIKeyIBJRJSQUSVUUDO-ABHRYQDASA-N
XLogP2.76
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 ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 51693495) is 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)CCCC(=C)[C@@H]2C1.
What is the InChIKey of 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is IBJRJSQUSVUUDO-ABHRYQDASA-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,1-2,4-8H2,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 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,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 51693495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).