(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane

C8H14O — CID 98113382

IUPAC(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C8H14O/c1-8(2)4-3-6-7(5-8)9-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyWXICLKYYGYQIGX-BQBZGAKWSA-N
MW126.20 g/mol
LogP1.96
Rot. Bonds

About (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane

(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 98113382) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID98113382
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C8H14O/c1-8(2)4-3-6-7(5-8)9-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyWXICLKYYGYQIGX-BQBZGAKWSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.96
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

spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
CID 13062431
(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
CID 98095280
(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane
CID 174589091
3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane
CID 175703569
3-methyl-3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxy]-7-oxabicyclo[4.1.0]heptane
CID 152585972
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 54210343
2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87172735
2,2,8-trimethyl-1,3,4,4a,10,10a-hexahydrophenoxazine
CID 115825597
1,1-dimethylcyclobutane;vanadium
CID 158712416
3,3-Diethyl-11,12-epoxy-1,5,7,16-tetraoxadispiro[5.2.5.2]hexadecane
CID 18766961
6,6-dimethyl-3a,4,5,7,8,8a-hexahydrocyclohepta[d]oxadiazole
CID 167207332

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 98113382) is (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane is CC1(C)CC[C@@H]2O[C@H]2C1.
What is the InChIKey of (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is WXICLKYYGYQIGX-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O/c1-8(2)4-3-6-7(5-8)9-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 126.20 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 98113382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).