(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one

C43H50O4 — CID 11250643

IUPAC(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
SMILESCC(C)CC(C/C=C1\C[C@@](COCc2ccccc2)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C43H50O4/c1-33(2)27-36(28-34(3)4)25-26-37-29-42(47-41(37)44,31-45-30-35-17-9-5-10-18-35)32-46-43(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,26,33-34,36H,25,27-32H2,1-4H3/b37-26+/t42-/m1/s1
InChIKeyDMHAFBCWPDQHKC-NHLPPAMYSA-N
MW630.87 g/mol
LogP9.92
Rot. Bonds16

About (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one

(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one (PubChem CID 11250643) has the molecular formula C43H50O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
PubChem CID11250643
Molecular FormulaC43H50O4
Molecular Weight630.87 g/mol
Exact Mass630.37
IUPAC Name(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
SMILESCC(C)CC(C/C=C1\C[C@@](COCc2ccccc2)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O)CC(C)C
InChIInChI=1S/C43H50O4/c1-33(2)27-36(28-34(3)4)25-26-37-29-42(47-41(37)44,31-45-30-35-17-9-5-10-18-35)32-46-43(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,26,33-34,36H,25,27-32H2,1-4H3/b37-26+/t42-/m1/s1
InChIKeyDMHAFBCWPDQHKC-NHLPPAMYSA-N
XLogP9.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3Z,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 102071497
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
CID 11624847
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
CID 154693643
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one?
The IUPAC name of (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one (CID 11250643) is (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one.
What is the SMILES notation for (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one?
The canonical SMILES for (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one is CC(C)CC(C/C=C1\C[C@@](COCc2ccccc2)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O)CC(C)C.
What is the InChIKey of (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one?
The InChIKey is DMHAFBCWPDQHKC-NHLPPAMYSA-N. The full InChI is InChI=1S/C43H50O4/c1-33(2)27-36(28-34(3)4)25-26-37-29-42(47-41(37)44,31-45-30-35-17-9-5-10-18-35)32-46-43(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-24,26,33-34,36H,25,27-32H2,1-4H3/b37-26+/t42-/m1/s1.
What are the key properties of (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one?
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one has a molecular weight of 630.87 g/mol, XLogP of 9.92, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one is sourced from PubChem (CID 11250643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).