2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane

C15H24O — CID 89167305

IUPAC2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane
SMILESCC1=CC2C(C3(C)CO3)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3)9-16-15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15?/m1/s1
InChIKeyQFMYSOMULAKVOQ-MDKBLUTQSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds1

About 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane

2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane (PubChem CID 89167305) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane
PubChem CID89167305
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane
SMILESCC1=CC2C(C3(C)CO3)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3)9-16-15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15?/m1/s1
InChIKeyQFMYSOMULAKVOQ-MDKBLUTQSA-N
XLogP3.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane with MolForge

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Related Compounds

(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752
2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 44633377
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane
CID 143340528
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
CID 162889096
(6aR)-3,5-dimethyl-1,2,3,3a,4,6a-hexahydropentalene
CID 163824115
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 10595161
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane?
The IUPAC name of 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane (CID 89167305) is 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane.
What is the SMILES notation for 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane?
The canonical SMILES for 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane is CC1=CC2C(C3(C)CO3)CC[C@@H](C)[C@@H]2CC1.
What is the InChIKey of 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane?
The InChIKey is QFMYSOMULAKVOQ-MDKBLUTQSA-N. The full InChI is InChI=1S/C15H24O/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3)9-16-15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15?/m1/s1.
What are the key properties of 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane?
2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane has a molecular weight of 220.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane is sourced from PubChem (CID 89167305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).