(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane

C20H36O — CID 57040728

IUPAC(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane
SMILESCC[C@@H](C)C1O[C@H]1[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H36O/c1-7-13(2)17-18(21-17)16-14(3)9-10-15-19(4,5)11-8-12-20(15,16)6/h13-18H,7-12H2,1-6H3/t13-,14+,15+,16-,17?,18+,20+/m1/s1
InChIKeyBUMFYYCAUKESMR-CCAUBDRGSA-N
MW292.51 g/mol
LogP5.68
Rot. Bonds3

About (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane

(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane (PubChem CID 57040728) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane
PubChem CID57040728
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane
SMILESCC[C@@H](C)C1O[C@H]1[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H36O/c1-7-13(2)17-18(21-17)16-14(3)9-10-15-19(4,5)11-8-12-20(15,16)6/h13-18H,7-12H2,1-6H3/t13-,14+,15+,16-,17?,18+,20+/m1/s1
InChIKeyBUMFYYCAUKESMR-CCAUBDRGSA-N
XLogP5.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane?
The IUPAC name of (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane (CID 57040728) is (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane.
What is the SMILES notation for (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane?
The canonical SMILES for (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane is CC[C@@H](C)C1O[C@H]1[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane?
The InChIKey is BUMFYYCAUKESMR-CCAUBDRGSA-N. The full InChI is InChI=1S/C20H36O/c1-7-13(2)17-18(21-17)16-14(3)9-10-15-19(4,5)11-8-12-20(15,16)6/h13-18H,7-12H2,1-6H3/t13-,14+,15+,16-,17?,18+,20+/m1/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane?
(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane has a molecular weight of 292.51 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane is sourced from PubChem (CID 57040728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).