[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate

C23H32O6 — CID 13414280

IUPAC[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C[C@](C)(/C=C\c1ccccc1)OC(C)=O
InChIInChI=1S/C23H32O6/c1-16(22(28-19(4)25)17(2)15-27-18(3)24)14-23(6,29-20(5)26)13-12-21-10-8-7-9-11-21/h7-13,16-17,22H,14-15H2,1-6H3/b13-12-/t16-,17-,22-,23-/m0/s1
InChIKeyOZAPYSVQNRYXNX-JIFXOOQJSA-N
MW404.50 g/mol
LogP4.18
Rot. Bonds10

About [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate

[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate (PubChem CID 13414280) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate.

Molecular Properties

Compound Name[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate
PubChem CID13414280
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C[C@](C)(/C=C\c1ccccc1)OC(C)=O
InChIInChI=1S/C23H32O6/c1-16(22(28-19(4)25)17(2)15-27-18(3)24)14-23(6,29-20(5)26)13-12-21-10-8-7-9-11-21/h7-13,16-17,22H,14-15H2,1-6H3/b13-12-/t16-,17-,22-,23-/m0/s1
InChIKeyOZAPYSVQNRYXNX-JIFXOOQJSA-N
XLogP4.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate?
The IUPAC name of [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate (CID 13414280) is [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate.
What is the SMILES notation for [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate?
The canonical SMILES for [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate is CC(=O)OC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C[C@](C)(/C=C\c1ccccc1)OC(C)=O.
What is the InChIKey of [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate?
The InChIKey is OZAPYSVQNRYXNX-JIFXOOQJSA-N. The full InChI is InChI=1S/C23H32O6/c1-16(22(28-19(4)25)17(2)15-27-18(3)24)14-23(6,29-20(5)26)13-12-21-10-8-7-9-11-21/h7-13,16-17,22H,14-15H2,1-6H3/b13-12-/t16-,17-,22-,23-/m0/s1.
What are the key properties of [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate?
[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate has a molecular weight of 404.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate is sourced from PubChem (CID 13414280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).