(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid

C15H24O4 — CID 10989275

IUPAC(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC=C1CC[C@@H]2[C@@H]([C@H]([C@@H](C)C(=O)O)CC[C@H]2C)[C@@H]1OO
InChIInChI=1S/C15H24O4/c1-8-4-7-12(10(3)15(16)17)13-11(8)6-5-9(2)14(13)19-18/h8,10-14,18H,2,4-7H2,1,3H3,(H,16,17)/t8-,10-,11+,12+,13+,14-/m1/s1
InChIKeyPLAYIZSYWHFSJD-VUASIYQVSA-N
MW268.35 g/mol
LogP3.19
Rot. Bonds3

About (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid

(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 10989275) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID10989275
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC=C1CC[C@@H]2[C@@H]([C@H]([C@@H](C)C(=O)O)CC[C@H]2C)[C@@H]1OO
InChIInChI=1S/C15H24O4/c1-8-4-7-12(10(3)15(16)17)13-11(8)6-5-9(2)14(13)19-18/h8,10-14,18H,2,4-7H2,1,3H3,(H,16,17)/t8-,10-,11+,12+,13+,14-/m1/s1
InChIKeyPLAYIZSYWHFSJD-VUASIYQVSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic 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 (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid (CID 10989275) is (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid is C=C1CC[C@@H]2[C@@H]([C@H]([C@@H](C)C(=O)O)CC[C@H]2C)[C@@H]1OO.
What is the InChIKey of (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is PLAYIZSYWHFSJD-VUASIYQVSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-4-7-12(10(3)15(16)17)13-11(8)6-5-9(2)14(13)19-18/h8,10-14,18H,2,4-7H2,1,3H3,(H,16,17)/t8-,10-,11+,12+,13+,14-/m1/s1.
What are the key properties of (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 10989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).