2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid

C17H22O5 — CID 15699312

IUPAC2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid
SMILESC=C1CC[C@@H](C(=C)C(=O)O)C/C=C(\C)[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C17H22O5/c1-10-5-7-14(12(3)17(20)21)8-6-11(2)16(9-15(10)19)22-13(4)18/h6,14,16H,1,3,5,7-9H2,2,4H3,(H,20,21)/b11-6+/t14-,16+/m1/s1
InChIKeyMVYLZGKQJCLZFA-GCYODBRDSA-N
MW306.36 g/mol
LogP2.82
Rot. Bonds3

About 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid

2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid (PubChem CID 15699312) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid
PubChem CID15699312
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid
SMILESC=C1CC[C@@H](C(=C)C(=O)O)C/C=C(\C)[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C17H22O5/c1-10-5-7-14(12(3)17(20)21)8-6-11(2)16(9-15(10)19)22-13(4)18/h6,14,16H,1,3,5,7-9H2,2,4H3,(H,20,21)/b11-6+/t14-,16+/m1/s1
InChIKeyMVYLZGKQJCLZFA-GCYODBRDSA-N
XLogP2.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.82
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

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(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-((2S,3S)-3,6-Dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-2,10,12,16,18-nonadecapentaenoic acid
CID 11272917
Hymeglusin
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Cnicin
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Eupatoriopicrin
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(2E,10E,12E,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 5384875
Arctiopicrin
CID 5281423
[(3aR,4S,6E,10E,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 156015311
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 12303703
Hiyodorilactone A
CID 5281471
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490
6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one
CID 160533

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid (CID 15699312) is 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid is C=C1CC[C@@H](C(=C)C(=O)O)C/C=C(\C)[C@@H](OC(C)=O)CC1=O.
What is the InChIKey of 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid?
The InChIKey is MVYLZGKQJCLZFA-GCYODBRDSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-5-7-14(12(3)17(20)21)8-6-11(2)16(9-15(10)19)22-13(4)18/h6,14,16H,1,3,5,7-9H2,2,4H3,(H,20,21)/b11-6+/t14-,16+/m1/s1.
What are the key properties of 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid?
2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid is sourced from PubChem (CID 15699312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).