ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C17H30O5 — CID 56838095

IUPACethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O
InChIInChI=1S/C17H30O5/c1-5-20-16(19)12-11-15-14(21-17(3,4)22-15)10-8-6-7-9-13(2)18/h11-15,18H,5-10H2,1-4H3/b12-11-/t13-,14-,15-/m0/s1
InChIKeyBGWWSHILHUSCHM-WJIFRPJFSA-N
MW314.42 g/mol
LogP2.96
Rot. Bonds9

About ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 56838095) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID56838095
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O
InChIInChI=1S/C17H30O5/c1-5-20-16(19)12-11-15-14(21-17(3,4)22-15)10-8-6-7-9-13(2)18/h11-15,18H,5-10H2,1-4H3/b12-11-/t13-,14-,15-/m0/s1
InChIKeyBGWWSHILHUSCHM-WJIFRPJFSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
CID 135338051
Ramariolide A
CID 71457895
Cladospolide A
CID 11020642
(2S,3S)-3-hydroxy-2-pentadecyl-2,3-dihydropyran-6-one
CID 177653263
(2S)-2-[(1R)-1-hydroxyhexadecyl]-2H-furan-5-one
CID 177654249
3-[[(3E,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145981428
3-[[(3E,5R,6S,15S,16R)-5,15-dihydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145987305
3-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxycarbonyloxy]propanoic acid
CID 145987442
Cladosporester A
CID 156581607
Ramariolide B
CID 71546784

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 56838095) is ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O.
What is the InChIKey of ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is BGWWSHILHUSCHM-WJIFRPJFSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-20-16(19)12-11-15-14(21-17(3,4)22-15)10-8-6-7-9-13(2)18/h11-15,18H,5-10H2,1-4H3/b12-11-/t13-,14-,15-/m0/s1.
What are the key properties of ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 314.42 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 56838095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).