(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene

C15H24O — CID 134962165

IUPAC(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21
InChIInChI=1S/C15H24O/c1-9(2)11-6-5-10(3)12-7-8-15(4)14(16-15)13(11)12/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14?,15?/m1/s1
InChIKeyNVJMEJNOZCYMRG-VCKHUVBKSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds1

About (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene

(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene (PubChem CID 134962165) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene
PubChem CID134962165
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21
InChIInChI=1S/C15H24O/c1-9(2)11-6-5-10(3)12-7-8-15(4)14(16-15)13(11)12/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14?,15?/m1/s1
InChIKeyNVJMEJNOZCYMRG-VCKHUVBKSA-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 (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene with MolForge

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Related Compounds

2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
CID 134962444
4-methyl-3-oxatricyclo[5.1.0.02,4]octane
CID 74040090
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
2-methyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)oxirane
CID 121004169
trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 163550244
(1R,2S,5R,6R,7S,8S)-2,8-dimethyl-6-prop-1-en-2-yltricyclo[5.3.0.02,5]decane
CID 11458377
2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal
CID 10464893
[(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]methanol
CID 129321353
(2-methyl-5-prop-1-en-2-ylcyclopentyl)methanol
CID 12634580
(3R,3aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 102156162
(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 146031027
2-chloro-3-methyl-6-prop-1-en-2-ylcyclohexan-1-ol
CID 71333601

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene?
The IUPAC name of (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene (CID 134962165) is (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene.
What is the SMILES notation for (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene?
The canonical SMILES for (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene is C=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21.
What is the InChIKey of (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene?
The InChIKey is NVJMEJNOZCYMRG-VCKHUVBKSA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)11-6-5-10(3)12-7-8-15(4)14(16-15)13(11)12/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14?,15?/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene?
(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-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 (3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene is sourced from PubChem (CID 134962165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).