2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane

C15H25ClO — CID 10923168

IUPAC2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane
SMILESC[C@@H]1[C@H](Cl)CC[C@]2(C)CC[C@@H](C3(C)CO3)C[C@@H]12
InChIInChI=1S/C15H25ClO/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h10-13H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15?/m0/s1
InChIKeyATOVEWFKJOIYGV-LDVAGVGHSA-N
MW256.82 g/mol
LogP4.24
Rot. Bonds1

About 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane

2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane (PubChem CID 10923168) has the molecular formula C15H25ClO and a molecular weight of 256.82 g/mol. Its IUPAC name is 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane
PubChem CID10923168
Molecular FormulaC15H25ClO
Molecular Weight256.82 g/mol
Exact Mass256.16
IUPAC Name2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane
SMILESC[C@@H]1[C@H](Cl)CC[C@]2(C)CC[C@@H](C3(C)CO3)C[C@@H]12
InChIInChI=1S/C15H25ClO/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h10-13H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15?/m0/s1
InChIKeyATOVEWFKJOIYGV-LDVAGVGHSA-N
XLogP4.24
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane?
The IUPAC name of 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane (CID 10923168) is 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane.
What is the SMILES notation for 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane?
The canonical SMILES for 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane is C[C@@H]1[C@H](Cl)CC[C@]2(C)CC[C@@H](C3(C)CO3)C[C@@H]12.
What is the InChIKey of 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane?
The InChIKey is ATOVEWFKJOIYGV-LDVAGVGHSA-N. The full InChI is InChI=1S/C15H25ClO/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h10-13H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15?/m0/s1.
What are the key properties of 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane?
2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane has a molecular weight of 256.82 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,7R,8S,8aS)-7-chloro-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methyloxirane is sourced from PubChem (CID 10923168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).