(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol

C15H26O3 — CID 162958185

IUPAC(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESC[C@@H](C/C=C/C(C)(C)OO)[C@@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-12(6-5-9-14(2,3)18-17)13-7-10-15(4,16)11-8-13/h5,7,9-10,12-13,16-17H,6,8,11H2,1-4H3/b9-5+/t12-,13+,15+/m0/s1
InChIKeySSKGZUZWALCFSO-MFXNMXQISA-N
MW254.37 g/mol
LogP3.55
Rot. Bonds5

About (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol

(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol (PubChem CID 162958185) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
PubChem CID162958185
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESC[C@@H](C/C=C/C(C)(C)OO)[C@@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-12(6-5-9-14(2,3)18-17)13-7-10-15(4,16)11-8-13/h5,7,9-10,12-13,16-17H,6,8,11H2,1-4H3/b9-5+/t12-,13+,15+/m0/s1
InChIKeySSKGZUZWALCFSO-MFXNMXQISA-N
XLogP3.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.55
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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Related Compounds

(1R,4S)-4-[(E,2R,6R)-6-hydroxyhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
CID 163175467
(6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14633004
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163066464
(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 50900148
2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
CID 122575805
4-[2-(2-hydroxyethoxy)propan-2-yl]-1-methylcyclohex-2-en-1-ol
CID 20767220
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
CID 78410102
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
(4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol
CID 177427018
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol (CID 162958185) is (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol is C[C@@H](C/C=C/C(C)(C)OO)[C@@H]1C=C[C@@](C)(O)CC1.
What is the InChIKey of (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol?
The InChIKey is SSKGZUZWALCFSO-MFXNMXQISA-N. The full InChI is InChI=1S/C15H26O3/c1-12(6-5-9-14(2,3)18-17)13-7-10-15(4,16)11-8-13/h5,7,9-10,12-13,16-17H,6,8,11H2,1-4H3/b9-5+/t12-,13+,15+/m0/s1.
What are the key properties of (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol?
(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol has a molecular weight of 254.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 162958185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).