(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene

C15H24O — CID 162944225

IUPAC(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene
SMILESCC1=C[C@H]2[C@@H](C(C)C)C[C@H]3O[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-9(2)11-8-14-15(4,16-14)13-6-5-10(3)7-12(11)13/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyNJXSJJGSVBUNSP-KHMAMNHCSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds1

About (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene

(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene (PubChem CID 162944225) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene
PubChem CID162944225
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene
SMILESCC1=C[C@H]2[C@@H](C(C)C)C[C@H]3O[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-9(2)11-8-14-15(4,16-14)13-6-5-10(3)7-12(11)13/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyNJXSJJGSVBUNSP-KHMAMNHCSA-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 (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene?
The IUPAC name of (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene (CID 162944225) is (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene.
What is the SMILES notation for (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene?
The canonical SMILES for (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene is CC1=C[C@H]2[C@@H](C(C)C)C[C@H]3O[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene?
The InChIKey is NJXSJJGSVBUNSP-KHMAMNHCSA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)11-8-14-15(4,16-14)13-6-5-10(3)7-12(11)13/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene?
(1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene 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 (1aR,3R,3aR,7aR,7bS)-5,7b-dimethyl-3-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1aH-naphtho[1,2-b]oxirene is sourced from PubChem (CID 162944225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).