methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C18H26O6 — CID 102201984

IUPACmethyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OC)OC(C)=O
InChIInChI=1S/C18H26O6/c1-6-7-8-14(22-13(2)19)9-10-15-16(11-12-17(20)21-5)24-18(3,4)23-15/h11-12,14-16H,6-8H2,1-5H3/b12-11+/t14-,15-,16-/m0/s1
InChIKeySTFMLAUDIQZBDH-LCSYVEKBSA-N
MW338.40 g/mol
LogP2.36
Rot. Bonds6

About methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 102201984) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID102201984
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OC)OC(C)=O
InChIInChI=1S/C18H26O6/c1-6-7-8-14(22-13(2)19)9-10-15-16(11-12-17(20)21-5)24-18(3,4)23-15/h11-12,14-16H,6-8H2,1-5H3/b12-11+/t14-,15-,16-/m0/s1
InChIKeySTFMLAUDIQZBDH-LCSYVEKBSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 102201984) is methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OC)OC(C)=O.
What is the InChIKey of methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is STFMLAUDIQZBDH-LCSYVEKBSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-7-8-14(22-13(2)19)9-10-15-16(11-12-17(20)21-5)24-18(3,4)23-15/h11-12,14-16H,6-8H2,1-5H3/b12-11+/t14-,15-,16-/m0/s1.
What are the key properties of methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 102201984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).