(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]

C13H22O — CID 125451798

IUPAC(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
SMILESCC1CCC2(CC1)CC[C@H]1C[C@@H]1CO2
InChIInChI=1S/C13H22O/c1-10-2-5-13(6-3-10)7-4-11-8-12(11)9-14-13/h10-12H,2-9H2,1H3/t10?,11-,12+,13?/m0/s1
InChIKeyDEBPINHMQDVFPU-CMOBGSAGSA-N
MW194.32 g/mol
LogP3.38
Rot. Bonds

About (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]

(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] (PubChem CID 125451798) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane].

Molecular Properties

Compound Name(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
PubChem CID125451798
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
SMILESCC1CCC2(CC1)CC[C@H]1C[C@@H]1CO2
InChIInChI=1S/C13H22O/c1-10-2-5-13(6-3-10)7-4-11-8-12(11)9-14-13/h10-12H,2-9H2,1H3/t10?,11-,12+,13?/m0/s1
InChIKeyDEBPINHMQDVFPU-CMOBGSAGSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] with MolForge

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Related Compounds

(1R,7R)-4'-tert-butylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125453967
(1S,3'R,4S,7R)-3'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125454992
(1R,7S)-4'-ethylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125451940
(6S)-6-methyl-4-oxaspiro[2.5]octane
CID 153270450
(1R,4S,7S)-3',3'-dimethylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125452299
ethane;(3R)-3-methyl-1-oxaspiro[5.5]undecane
CID 176680246
ethane;9-methyl-1-oxaspiro[5.5]undecane
CID 145047739
ethane;6-methyl-1-oxaspiro[3.4]octane
CID 144986625
5'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,2'-oxane]
CID 154980483
3-methyl-1-oxaspiro[4.5]decan-8-ol
CID 70367589
5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 143811684
(1R,3'R,4R,7S)-3'-methoxyspiro[3-oxabicyclo[5.1.0]octane-4,4'-oxane]
CID 125454620

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The IUPAC name of (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] (CID 125451798) is (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane].
What is the SMILES notation for (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The canonical SMILES for (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] is CC1CCC2(CC1)CC[C@H]1C[C@@H]1CO2.
What is the InChIKey of (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
The InChIKey is DEBPINHMQDVFPU-CMOBGSAGSA-N. The full InChI is InChI=1S/C13H22O/c1-10-2-5-13(6-3-10)7-4-11-8-12(11)9-14-13/h10-12H,2-9H2,1H3/t10?,11-,12+,13?/m0/s1.
What are the key properties of (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]?
(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] has a molecular weight of 194.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane] is sourced from PubChem (CID 125451798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).