methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate

C14H22O6 — CID 10979021

IUPACmethyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate
SMILESCOC(=O)/C=C\CC[C@H](C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O6/c1-10(7-5-6-8-14(17)18-4)13(20-12(3)16)9-19-11(2)15/h6,8,10,13H,5,7,9H2,1-4H3/b8-6-/t10-,13+/m0/s1
InChIKeyHQJYDXWZSYTSNQ-GWXZDABFSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds8

About methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate

methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate (PubChem CID 10979021) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate.

Molecular Properties

Compound Namemethyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate
PubChem CID10979021
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate
SMILESCOC(=O)/C=C\CC[C@H](C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O6/c1-10(7-5-6-8-14(17)18-4)13(20-12(3)16)9-19-11(2)15/h6,8,10,13H,5,7,9H2,1-4H3/b8-6-/t10-,13+/m0/s1
InChIKeyHQJYDXWZSYTSNQ-GWXZDABFSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate?
The IUPAC name of methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate (CID 10979021) is methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate.
What is the SMILES notation for methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate?
The canonical SMILES for methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate is COC(=O)/C=C\CC[C@H](C)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate?
The InChIKey is HQJYDXWZSYTSNQ-GWXZDABFSA-N. The full InChI is InChI=1S/C14H22O6/c1-10(7-5-6-8-14(17)18-4)13(20-12(3)16)9-19-11(2)15/h6,8,10,13H,5,7,9H2,1-4H3/b8-6-/t10-,13+/m0/s1.
What are the key properties of methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate?
methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,6S,7S)-7,8-diacetyloxy-6-methyloct-2-enoate is sourced from PubChem (CID 10979021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).