[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate

C33H38O5 — CID 15498900

IUPAC[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C33H38O5/c1-4-6-22-31(38-26(3)34)33(37-25-29-20-14-9-15-21-29)32(36-24-28-18-12-8-13-19-28)30(5-2)35-23-27-16-10-7-11-17-27/h4-5,7-21,30-33H,1-2,6,22-25H2,3H3/t30-,31+,32+,33+/m1/s1
InChIKeyFLMOFGMLKMKBFO-GJBCSVNNSA-N
MW514.66 g/mol
LogP6.83
Rot. Bonds17

About [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate

[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate (PubChem CID 15498900) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
PubChem CID15498900
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C33H38O5/c1-4-6-22-31(38-26(3)34)33(37-25-29-20-14-9-15-21-29)32(36-24-28-18-12-8-13-19-28)30(5-2)35-23-27-16-10-7-11-17-27/h4-5,7-21,30-33H,1-2,6,22-25H2,3H3/t30-,31+,32+,33+/m1/s1
InChIKeyFLMOFGMLKMKBFO-GJBCSVNNSA-N
XLogP6.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
CID 53354852
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
tri(propan-2-yl)-[(4S)-4,5,6-tris(phenylmethoxy)octa-1,7-dien-3-yl]oxysilane
CID 59435867

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The IUPAC name of [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate (CID 15498900) is [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate.
What is the SMILES notation for [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The canonical SMILES for [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate is C=CCC[C@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1.
What is the InChIKey of [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The InChIKey is FLMOFGMLKMKBFO-GJBCSVNNSA-N. The full InChI is InChI=1S/C33H38O5/c1-4-6-22-31(38-26(3)34)33(37-25-29-20-14-9-15-21-29)32(36-24-28-18-12-8-13-19-28)30(5-2)35-23-27-16-10-7-11-17-27/h4-5,7-21,30-33H,1-2,6,22-25H2,3H3/t30-,31+,32+,33+/m1/s1.
What are the key properties of [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate has a molecular weight of 514.66 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate is sourced from PubChem (CID 15498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).