(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

C17H28O3 — CID 25158373

IUPAC(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCOC(C)(CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C)OC
InChIInChI=1S/C17H28O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)7-8-17(4,19-5)20-6/h13-14H,7-10H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyCTPMWRPBFHLHQU-FMKPAKJESA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds5

About (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (PubChem CID 25158373) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
PubChem CID25158373
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCOC(C)(CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C)OC
InChIInChI=1S/C17H28O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)7-8-17(4,19-5)20-6/h13-14H,7-10H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyCTPMWRPBFHLHQU-FMKPAKJESA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Secoswartzianin B
CID 10468009
(1S,6R,7R)-1-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
CID 10707738
2-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-methylcyclopent-2-en-1-one
CID 176268861
2-[3-(2,2-Dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-methylcyclopent-2-en-1-one
CID 176268888
Methyl 2-(3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl)acetate
CID 85151624
7-(3,3-Dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
CID 162893353
(1R,6S,7S)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
CID 162893354

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (CID 25158373) is (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is COC(C)(CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C)OC.
What is the InChIKey of (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The InChIKey is CTPMWRPBFHLHQU-FMKPAKJESA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)12-9-14-13(16(14,3)10-15(12)18)7-8-17(4,19-5)20-6/h13-14H,7-10H2,1-6H3/t13-,14-,16+/m1/s1.
What are the key properties of (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
(1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one has a molecular weight of 280.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 25158373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).