3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C17H27ClO2 — CID 59720752

IUPAC3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(C(C)(CCl)C3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C17H27ClO2/c1-15(10-18,11-4-6-13-16(2,8-11)19-13)12-5-7-14-17(3,9-12)20-14/h11-14H,4-10H2,1-3H3
InChIKeyXJQOQMDHODNYGJ-UHFFFAOYSA-N
MW298.85 g/mol
LogP4.15
Rot. Bonds3

About 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720752) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59720752
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(C(C)(CCl)C3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C17H27ClO2/c1-15(10-18,11-4-6-13-16(2,8-11)19-13)12-5-7-14-17(3,9-12)20-14/h11-14H,4-10H2,1-3H3
InChIKeyXJQOQMDHODNYGJ-UHFFFAOYSA-N
XLogP4.15
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720829
1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720722
ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 91611830
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 8-methyl-8-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxononanoate
CID 59751174
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane
CID 143264198
(1R,3S,5S,8R,10R,13R)-1,6,6,10-tetramethyl-4,9,14-trioxatetracyclo[11.1.0.03,5.08,10]tetradecane
CID 101031526
3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 152636373
(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
CID 102186301
1,1'-dimethyl-3,3'-spirobi[6-oxa-3-germabicyclo[3.1.0]hexane]
CID 549385
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59720752) is 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CC12CC(C(C)(CCl)C3CCC4OC4(C)C3)CCC1O2.
What is the InChIKey of 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XJQOQMDHODNYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-15(10-18,11-4-6-13-16(2,8-11)19-13)12-5-7-14-17(3,9-12)20-14/h11-14H,4-10H2,1-3H3.
What are the key properties of 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 298.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).