(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene

C11H18O2 — CID 134895807

IUPAC(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene
SMILESC[C@@]12CCC=C[C@@]1(OO)CCCC2
InChIInChI=1S/C11H18O2/c1-10-6-2-4-8-11(10,13-12)9-5-3-7-10/h4,8,12H,2-3,5-7,9H2,1H3/t10-,11+/m0/s1
InChIKeyNZJZZAMOUWKPEU-WDEREUQCSA-N
MW182.26 g/mol
LogP3.15
Rot. Bonds1

About (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene

(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene (PubChem CID 134895807) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID134895807
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene
SMILESC[C@@]12CCC=C[C@@]1(OO)CCCC2
InChIInChI=1S/C11H18O2/c1-10-6-2-4-8-11(10,13-12)9-5-3-7-10/h4,8,12H,2-3,5-7,9H2,1H3/t10-,11+/m0/s1
InChIKeyNZJZZAMOUWKPEU-WDEREUQCSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(4aS,8aR)-4a,8a-dimethyl-1,2,3,4,5,6-hexahydronaphthalene
CID 14339064
3-fluoro-3-methylcyclooctene
CID 154031859
(1Z)-3,3-difluorocyclooctene
CID 129263045
(3aR,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene
CID 160715479
(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
CID 24827686
(3R)-3-methoxy-3-methylcyclohexene
CID 163620954
1-methyl-1-(trifluoromethyl)cyclopentane
CID 45098338
1-methylcyclopent-2-ene-1-carboxylate
CID 23127641
3-methyl-3-methylcyclohexene
CID 163592791
(2Z)-cyclodec-2-ene-1,1-dicarboxylic acid
CID 118323024
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881
cyclonon-2-ene-1,1-dicarboxylic acid
CID 154315592

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene?
The IUPAC name of (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene (CID 134895807) is (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene.
What is the SMILES notation for (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene?
The canonical SMILES for (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene is C[C@@]12CCC=C[C@@]1(OO)CCCC2.
What is the InChIKey of (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene?
The InChIKey is NZJZZAMOUWKPEU-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O2/c1-10-6-2-4-8-11(10,13-12)9-5-3-7-10/h4,8,12H,2-3,5-7,9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene?
(4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene has a molecular weight of 182.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-hydroperoxy-4a-methyl-1,2,3,4,5,6-hexahydronaphthalene is sourced from PubChem (CID 134895807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).