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

C14H24O5 — CID 162397867

IUPACethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O)[C@@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-5-17-13(16)8-6-7-11(15)10(2)12-9-18-14(3,4)19-12/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10-,11+,12-/m1/s1
InChIKeyZYMZEPDZHWTXHM-BVIKCABYSA-N
MW272.34 g/mol
LogP1.64
Rot. Bonds6

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

ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate (PubChem CID 162397867) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate
PubChem CID162397867
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O)[C@@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-5-17-13(16)8-6-7-11(15)10(2)12-9-18-14(3,4)19-12/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10-,11+,12-/m1/s1
InChIKeyZYMZEPDZHWTXHM-BVIKCABYSA-N
XLogP1.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate with MolForge

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Related Compounds

(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
(Z)-3-[(4S,5S)-5-[(6R)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 11514747
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 11615686
(Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 11958099
(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12070766
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
(E)-3-[(4R,5S)-5-[(6R)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 13877145
ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
CID 23635575
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
(2R)-2-[(E,3R,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-methylpent-1-enyl]-2,3-dihydropyran-6-one
CID 49788318
ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 56838095
(2S)-2-[(1R)-1-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
CID 72163503

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate?
The IUPAC name of ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate (CID 162397867) is ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate.
What is the SMILES notation for ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate?
The canonical SMILES for ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate is CCOC(=O)/C=C/C[C@H](O)[C@@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate?
The InChIKey is ZYMZEPDZHWTXHM-BVIKCABYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-17-13(16)8-6-7-11(15)10(2)12-9-18-14(3,4)19-12/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10-,11+,12-/m1/s1.
What are the key properties of ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate?
ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxyhept-2-enoate is sourced from PubChem (CID 162397867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).