(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

C15H24O4 — CID 23251122

IUPAC(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC([13CH3])(OO)C=C[C@H]21
InChIInChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h6-7,9-13,18H,4-5,8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1/i3+1
InChIKeyWTSDYZPTJSGDJE-GPGFLCNESA-N
MW269.35 g/mol
LogP3.19
Rot. Bonds3

About (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 23251122) has the molecular formula C15H24O4 and a molecular weight of 269.35 g/mol. Its IUPAC name is (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID23251122
Molecular FormulaC15H24O4
Molecular Weight269.35 g/mol
Exact Mass269.17
IUPAC Name(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC([13CH3])(OO)C=C[C@H]21
InChIInChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h6-7,9-13,18H,4-5,8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1/i3+1
InChIKeyWTSDYZPTJSGDJE-GPGFLCNESA-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 ≤ 500269.35
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (CID 23251122) is (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC([13CH3])(OO)C=C[C@H]21.
What is the InChIKey of (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is WTSDYZPTJSGDJE-GPGFLCNESA-N. The full InChI is InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h6-7,9-13,18H,4-5,8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1/i3+1.
What are the key properties of (2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
(2R)-2-[(1R,4R,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 269.35 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,4aR,8aR)-7-hydroperoxy-4-methyl-7-(113C)methyl-2,3,4,4a,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 23251122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).