(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane

C10H18O — CID 91751113

IUPAC(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)[C@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyWSHVHJSDSVPPIV-AEJSXWLSSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds1

About (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane

(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane (PubChem CID 91751113) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
PubChem CID91751113
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)[C@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyWSHVHJSDSVPPIV-AEJSXWLSSA-N
XLogP2.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 155728994
4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059523
5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
CID 5250430
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949
2,2-dimethyl-8-propan-2-yl-1-oxaspiro[4.5]decan-6-ol
CID 12527840
1-bromo-1-methyl-4-propan-2-ylcyclohexane
CID 90475813
trans-(2R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2-diol
CID 54292427

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane (CID 91751113) is (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane is CC(C)[C@H]1CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is WSHVHJSDSVPPIV-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane?
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 154.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 91751113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).