propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate

C23H36O3 — CID 162998814

IUPACpropan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
SMILESCC(C)=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C1CCC(=O)OC(C)C
InChIInChI=1S/C23H36O3/c1-16(2)20-8-7-18(5)23(6,13-11-19-12-14-25-15-19)21(20)9-10-22(24)26-17(3)4/h12,14-15,17-18,21H,7-11,13H2,1-6H3/t18-,21?,23+/m1/s1
InChIKeyWXJSQSRTYFZBJE-VJEWXZQSSA-N
MW360.54 g/mol
LogP6.33
Rot. Bonds7

About propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate

propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate (PubChem CID 162998814) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
PubChem CID162998814
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Namepropan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
SMILESCC(C)=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C1CCC(=O)OC(C)C
InChIInChI=1S/C23H36O3/c1-16(2)20-8-7-18(5)23(6,13-11-19-12-14-25-15-19)21(20)9-10-22(24)26-17(3)4/h12,14-15,17-18,21H,7-11,13H2,1-6H3/t18-,21?,23+/m1/s1
InChIKeyWXJSQSRTYFZBJE-VJEWXZQSSA-N
XLogP6.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate with MolForge

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Related Compounds

3-[2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 71332900
3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 45102242
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
methyl (3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
CID 163186907
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The IUPAC name of propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate (CID 162998814) is propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The canonical SMILES for propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate is CC(C)=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C1CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The InChIKey is WXJSQSRTYFZBJE-VJEWXZQSSA-N. The full InChI is InChI=1S/C23H36O3/c1-16(2)20-8-7-18(5)23(6,13-11-19-12-14-25-15-19)21(20)9-10-22(24)26-17(3)4/h12,14-15,17-18,21H,7-11,13H2,1-6H3/t18-,21?,23+/m1/s1.
What are the key properties of propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate has a molecular weight of 360.54 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2S,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate is sourced from PubChem (CID 162998814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).