[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate

C33H38O4 — CID 53247792

IUPAC[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/[C@H](CCC=O)[C@@H](C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38O4/c1-26(29(14-13-24-34)22-21-27(2)37-28(3)35)23-25-36-33(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-22,24,26-27,29H,13-14,23,25H2,1-3H3/b22-21+/t26-,27?,29-/m0/s1
InChIKeyRPODJCXRMQPEJK-SEEQLOPTSA-N
MW498.66 g/mol
LogP7.12
Rot. Bonds14

About [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate

[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate (PubChem CID 53247792) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate
PubChem CID53247792
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/[C@H](CCC=O)[C@@H](C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38O4/c1-26(29(14-13-24-34)22-21-27(2)37-28(3)35)23-25-36-33(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-22,24,26-27,29H,13-14,23,25H2,1-3H3/b22-21+/t26-,27?,29-/m0/s1
InChIKeyRPODJCXRMQPEJK-SEEQLOPTSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate with MolForge

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Related Compounds

3-trityloxypropanal
CID 571223
[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
CID 10971817
3-hydroxy-5-trityloxypentanal
CID 85379091
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
1,5-ditrityloxypentan-3-ol
CID 140507927
1,4-ditrityloxybutan-2-ol
CID 13443283
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(4S)-4-(methylamino)-N-propan-2-yl-6-trityloxyhexanamide
CID 143766390
(3S)-1-trityloxypentan-3-ol
CID 11163798
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149

Frequently Asked Questions

What is the IUPAC name of [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate?
The IUPAC name of [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate (CID 53247792) is [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate.
What is the SMILES notation for [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate?
The canonical SMILES for [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/[C@H](CCC=O)[C@@H](C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate?
The InChIKey is RPODJCXRMQPEJK-SEEQLOPTSA-N. The full InChI is InChI=1S/C33H38O4/c1-26(29(14-13-24-34)22-21-27(2)37-28(3)35)23-25-36-33(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-22,24,26-27,29H,13-14,23,25H2,1-3H3/b22-21+/t26-,27?,29-/m0/s1.
What are the key properties of [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate?
[(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate has a molecular weight of 498.66 g/mol, XLogP of 7.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R,6S)-6-methyl-5-(3-oxopropyl)-8-trityloxyoct-3-en-2-yl] acetate is sourced from PubChem (CID 53247792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).