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

C15H22O4 — CID 162956818

IUPAC2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19)/t10-,11+,12+,13-,15-/m0/s1
InChIKeyIYJVVMXASRXTET-PFFFPCNUSA-N
MW266.34 g/mol
LogP1.73
Rot. Bonds2

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

2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 162956818) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID162956818
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19)/t10-,11+,12+,13-,15-/m0/s1
InChIKeyIYJVVMXASRXTET-PFFFPCNUSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 162956818) is 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-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-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12.
What is the InChIKey of 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is IYJVVMXASRXTET-PFFFPCNUSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19)/t10-,11+,12+,13-,15-/m0/s1.
What are the key properties of 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162956818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).