[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate

C18H30O2 — CID 824370

IUPAC[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)C2[C@H]3CCCC[C@@H]23)C1
InChIInChI=1S/C18H30O2/c1-11(2)13-9-8-12(3)16(10-13)20-18(19)17-14-6-4-5-7-15(14)17/h11-17H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,17?/m0/s1
InChIKeyDLVYGYCNRRNQSM-SFKRRBATSA-N
MW278.44 g/mol
LogP4.43
Rot. Bonds3

About [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate

[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 824370) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID824370
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)C2[C@H]3CCCC[C@@H]23)C1
InChIInChI=1S/C18H30O2/c1-11(2)13-9-8-12(3)16(10-13)20-18(19)17-14-6-4-5-7-15(14)17/h11-17H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,17?/m0/s1
InChIKeyDLVYGYCNRRNQSM-SFKRRBATSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
CID 59674887
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
CID 91139160
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
CID 87491817
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652
(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] methanesulfinate
CID 134928235
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
CID 91715885
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
CID 101186707
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate (CID 824370) is [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate is CC(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)C2[C@H]3CCCC[C@@H]23)C1.
What is the InChIKey of [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is DLVYGYCNRRNQSM-SFKRRBATSA-N. The full InChI is InChI=1S/C18H30O2/c1-11(2)13-9-8-12(3)16(10-13)20-18(19)17-14-6-4-5-7-15(14)17/h11-17H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,17?/m0/s1.
What are the key properties of [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate?
[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl] (1R,6S)-bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 824370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).