[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C17H26O4 — CID 15945942

IUPAC[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=CCCC[C@@H](C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C17H26O4/c1-6-8-9-10-13(3)19-16(18)12-11-15-14(7-2)20-17(4,5)21-15/h6-7,11-15H,1-2,8-10H2,3-5H3/b12-11+/t13-,14-,15-/m1/s1
InChIKeyOGBKJKDNYDGVGP-KGPRGJLFSA-N
MW294.39 g/mol
LogP3.54
Rot. Bonds8

About [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 15945942) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID15945942
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=CCCC[C@@H](C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C17H26O4/c1-6-8-9-10-13(3)19-16(18)12-11-15-14(7-2)20-17(4,5)21-15/h6-7,11-15H,1-2,8-10H2,3-5H3/b12-11+/t13-,14-,15-/m1/s1
InChIKeyOGBKJKDNYDGVGP-KGPRGJLFSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 15945942) is [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C=CCCC[C@@H](C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is OGBKJKDNYDGVGP-KGPRGJLFSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-8-9-10-13(3)19-16(18)12-11-15-14(7-2)20-17(4,5)21-15/h6-7,11-15H,1-2,8-10H2,3-5H3/b12-11+/t13-,14-,15-/m1/s1.
What are the key properties of [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
[(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hept-6-en-2-yl] (E)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 15945942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).