(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene

C15H22O — CID 101020022

IUPAC(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene
SMILESC=C(C)[C@@H]1C=CC[C@@]23O[C@@H]2CC[C@@H](C)[C@]13C
InChIInChI=1S/C15H22O/c1-10(2)12-6-5-9-15-13(16-15)8-7-11(3)14(12,15)4/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13-,14-,15-/m1/s1
InChIKeyWOYPMLLJPMHZHB-XLWJZTARSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds1

About (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene

(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene (PubChem CID 101020022) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene.

Molecular Properties

Compound Name(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene
PubChem CID101020022
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene
SMILESC=C(C)[C@@H]1C=CC[C@@]23O[C@@H]2CC[C@@H](C)[C@]13C
InChIInChI=1S/C15H22O/c1-10(2)12-6-5-9-15-13(16-15)8-7-11(3)14(12,15)4/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13-,14-,15-/m1/s1
InChIKeyWOYPMLLJPMHZHB-XLWJZTARSA-N
XLogP3.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
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,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene with MolForge

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Related Compounds

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
(1aS,4S,4aR,6R,8aR)-4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
CID 16091631
1-Methyl-4-(5-methyl-1-methylenehex-4-enyl)-7-oxabicyclo[4.1.0]heptane
CID 527060
(1aS,3aS,7aS,7bS)-3a,7-dimethyl-1a-propan-2-yl-2,3,4,5,7a,7b-hexahydronaphtho[1,2-b]oxirene
CID 21586137
(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene
CID 101204921
7-Oxabicyclo(4.1.0)heptane, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
CID 536292
Npc186793
CID 5363099
(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene
CID 162997127
(1S,3R,6R)-6-methyl-3-(5-methyl-1-methylene-hex-4-enyl)-7-oxabicyclo[4.1.0]heptane
CID 3009224
(1S,4S,6R)-1-Methyl-4-((Z)-6-methylhepta-2,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 11009507
beta-HIMACHALENOXIDE
CID 573697
3-Buten-2-ol, 2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-
CID 5363622

Frequently Asked Questions

What is the IUPAC name of (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene?
The IUPAC name of (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene (CID 101020022) is (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene.
What is the SMILES notation for (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene?
The canonical SMILES for (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene is C=C(C)[C@@H]1C=CC[C@@]23O[C@@H]2CC[C@@H](C)[C@]13C.
What is the InChIKey of (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene?
The InChIKey is WOYPMLLJPMHZHB-XLWJZTARSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)12-6-5-9-15-13(16-15)8-7-11(3)14(12,15)4/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13-,14-,15-/m1/s1.
What are the key properties of (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene?
(1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene has a molecular weight of 218.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,4aR,5S,8aS)-4,4a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,8-hexahydronaphtho[1,8a-b]oxirene is sourced from PubChem (CID 101020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).