ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C19H30O6 — CID 134836462

IUPACethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1/C=C/CCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H30O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h9,11-14,16-17H,6-8,10H2,1-5H3/b11-9+,13-12+/t14-,16+,17-/m0/s1
InChIKeyUYGXXVINPWKOLN-RWJHAYATSA-N
MW354.44 g/mol
LogP3.30
Rot. Bonds9

About ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134836462) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134836462
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Nameethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1/C=C/CCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H30O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h9,11-14,16-17H,6-8,10H2,1-5H3/b11-9+,13-12+/t14-,16+,17-/m0/s1
InChIKeyUYGXXVINPWKOLN-RWJHAYATSA-N
XLogP3.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
Homaxinolide A
CID 10040732
Spicigeroide
CID 10251859
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
Umuravumbolide
CID 11161084
[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 14757882
Synargentolide A
CID 44512486
(5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one
CID 71367577
[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 101125555

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134836462) is ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1/C=C/CCC[C@H](C)OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is UYGXXVINPWKOLN-RWJHAYATSA-N. The full InChI is InChI=1S/C19H30O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h9,11-14,16-17H,6-8,10H2,1-5H3/b11-9+,13-12+/t14-,16+,17-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 354.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134836462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).