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

C18H26O5 — CID 22298377

IUPACmethyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O5/c1-11-6-9-16(13(3)18(21)22-5)17(23-14(4)20)10-15(11)8-7-12(2)19/h10-11,16-17H,3,6-9H2,1-2,4-5H3/t11-,16-,17+/m1/s1
InChIKeyLGQRRFSLSUNMQX-LQAWEQHXSA-N
MW322.40 g/mol
LogP2.99
Rot. Bonds6

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

methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate (PubChem CID 22298377) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
PubChem CID22298377
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O5/c1-11-6-9-16(13(3)18(21)22-5)17(23-14(4)20)10-15(11)8-7-12(2)19/h10-11,16-17H,3,6-9H2,1-2,4-5H3/t11-,16-,17+/m1/s1
InChIKeyLGQRRFSLSUNMQX-LQAWEQHXSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 5315993
2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 163001625
[(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
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
[(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
methyl 2-(2-hydroxy-5-prop-1-en-2-ylcyclohexyl)prop-2-enoate
CID 166072623
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate
CID 174469103
(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
methyl 2-(4-ethyl-5-oxooxolan-3-yl)prop-2-enoate
CID 141101619
methyl 2-(4-oxoazetidin-2-yl)prop-2-enoate
CID 54242432
methyl 2-(oxan-3-yl)prop-2-enoate
CID 117266894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate (CID 22298377) is methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC[C@@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The InChIKey is LGQRRFSLSUNMQX-LQAWEQHXSA-N. The full InChI is InChI=1S/C18H26O5/c1-11-6-9-16(13(3)18(21)22-5)17(23-14(4)20)10-15(11)8-7-12(2)19/h10-11,16-17H,3,6-9H2,1-2,4-5H3/t11-,16-,17+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate is sourced from PubChem (CID 22298377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).