2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

C17H24O5 — CID 163001625

IUPAC2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O
InChIInChI=1S/C17H24O5/c1-10-5-8-15(12(3)17(20)21)16(22-13(4)19)9-14(10)7-6-11(2)18/h9-10,15-16H,3,5-8H2,1-2,4H3,(H,20,21)/t10-,15+,16+/m0/s1
InChIKeyUFCOGIDNOQLJLV-AMKSKSKJSA-N
MW308.37 g/mol
LogP2.90
Rot. Bonds6

About 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid (PubChem CID 163001625) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
PubChem CID163001625
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O
InChIInChI=1S/C17H24O5/c1-10-5-8-15(12(3)17(20)21)16(22-13(4)19)9-14(10)7-6-11(2)18/h9-10,15-16H,3,5-8H2,1-2,4H3,(H,20,21)/t10-,15+,16+/m0/s1
InChIKeyUFCOGIDNOQLJLV-AMKSKSKJSA-N
XLogP2.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 22298377
methyl 2-[(2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 5315993
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
[(3aS,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate
CID 162928119
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602
(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
CID 162937994
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 162851674
2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163001123
4-[(3S)-3-fluoro-5-methylcyclohexen-1-yl]butan-2-one
CID 122647526
2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90659154

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid (CID 163001625) is 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O.
What is the InChIKey of 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid?
The InChIKey is UFCOGIDNOQLJLV-AMKSKSKJSA-N. The full InChI is InChI=1S/C17H24O5/c1-10-5-8-15(12(3)17(20)21)16(22-13(4)19)9-14(10)7-6-11(2)18/h9-10,15-16H,3,5-8H2,1-2,4H3,(H,20,21)/t10-,15+,16+/m0/s1.
What are the key properties of 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid?
2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid has a molecular weight of 308.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163001625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).