(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C16H24O3 — CID 11459748

IUPAC(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1CCCC[C@@H]1[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H24O3/c1-10-13-8-9-16(19-13,11(2)15(10)17)12-6-4-5-7-14(12)18-3/h8-14H,4-7H2,1-3H3/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyMOWMAZABHWASQJ-SFYOKDCNSA-N
MW264.36 g/mol
LogP2.74
Rot. Bonds2

About (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11459748) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11459748
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1CCCC[C@@H]1[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H24O3/c1-10-13-8-9-16(19-13,11(2)15(10)17)12-6-4-5-7-14(12)18-3/h8-14H,4-7H2,1-3H3/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyMOWMAZABHWASQJ-SFYOKDCNSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 177494688
9,9-bis(2-methoxycyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
CID 140500151
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764
trans-(1R,2R)-1-methoxy-2-methylcyclohexane
CID 12546407
(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975832
cis-(1R,2S)-1,2-dimethoxycyclopentane
CID 21122335
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101158049
(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 23259973
iodomethane;1-methoxy-2-methylcyclohexane
CID 168960472
2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 126591301
1,2-dimethoxycyclohexane;methoxycyclohexane
CID 174549782

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11459748) is (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@H]1CCCC[C@@H]1[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MOWMAZABHWASQJ-SFYOKDCNSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-13-8-9-16(19-13,11(2)15(10)17)12-6-4-5-7-14(12)18-3/h8-14H,4-7H2,1-3H3/t10-,11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 264.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11459748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).