(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane

C15H24O — CID 54603470

IUPAC(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane
SMILESC[C@]12CCC[C@@H]3C[C@@]31C[C@@H]([C@@]1(C)CO1)CC2
InChIInChI=1S/C15H24O/c1-13-6-3-4-12-9-15(12,13)8-11(5-7-13)14(2)10-16-14/h11-12H,3-10H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyLKMDIEZUNXPAIM-JARUQAPTSA-N
MW220.36 g/mol
LogP3.77
Rot. Bonds1

About (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane

(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane (PubChem CID 54603470) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane.

Molecular Properties

Compound Name(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane
PubChem CID54603470
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane
SMILESC[C@]12CCC[C@@H]3C[C@@]31C[C@@H]([C@@]1(C)CO1)CC2
InChIInChI=1S/C15H24O/c1-13-6-3-4-12-9-15(12,13)8-11(5-7-13)14(2)10-16-14/h11-12H,3-10H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyLKMDIEZUNXPAIM-JARUQAPTSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane with MolForge

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Related Compounds

Cyclopropa[5,6]naphth[1,8a-b]oxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)-
CID 111446
Aristolene epoxide
CID 535269
(1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 11580150
Cyclopropa[d]naphthalene-7-methanol, decahydro-a,a,4a-trimethyl-
CID 3010316
2,6,6,10,14-Pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 73018438
(4aS,7S,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 88487489
(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 88487488
Calarene epoxide
CID 102060536
(1S,2R,7R,10R,12S,14R)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 10017128
(1S,3R,6S,7S,8R,10S)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane
CID 21634991
(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 163195567
(1S,3R,8S)-4,8,12,12-tetramethyl-5-oxatetracyclo[6.4.0.01,3.04,6]dodecane
CID 57675787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane?
The IUPAC name of (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane (CID 54603470) is (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane.
What is the SMILES notation for (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane?
The canonical SMILES for (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane is C[C@]12CCC[C@@H]3C[C@@]31C[C@@H]([C@@]1(C)CO1)CC2.
What is the InChIKey of (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane?
The InChIKey is LKMDIEZUNXPAIM-JARUQAPTSA-N. The full InChI is InChI=1S/C15H24O/c1-13-6-3-4-12-9-15(12,13)8-11(5-7-13)14(2)10-16-14/h11-12H,3-10H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane?
(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane has a molecular weight of 220.36 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane is sourced from PubChem (CID 54603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).