(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one

C34H38O4 — CID 167099195

IUPAC(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
SMILESC=C1C[C@H](CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1CCC1C[C@@H](C)C(=O)O1
InChIInChI=1S/C34H38O4/c1-25-23-30(37-32(25)21-20-31-24-26(2)33(35)38-31)19-12-22-36-34(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,26,30-32H,1,12,19-24H2,2H3/t26-,30+,31?,32+/m1/s1
InChIKeyQTXHXPWBMCJISR-SPWUBCJGSA-N
MW510.67 g/mol
LogP7.22
Rot. Bonds11

About (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one

(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one (PubChem CID 167099195) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
PubChem CID167099195
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
SMILESC=C1C[C@H](CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1CCC1C[C@@H](C)C(=O)O1
InChIInChI=1S/C34H38O4/c1-25-23-30(37-32(25)21-20-31-24-26(2)33(35)38-31)19-12-22-36-34(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,26,30-32H,1,12,19-24H2,2H3/t26-,30+,31?,32+/m1/s1
InChIKeyQTXHXPWBMCJISR-SPWUBCJGSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[2-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one;(3R,5R)-5-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
CID 161322372
(3R)-5-[2-(5-butyl-3-methylideneoxolan-2-yl)ethyl]-3-methyloxolan-2-one
CID 58991046
(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
CID 88555830
(3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
CID 89329051
(2R)-N-methoxy-N,2-dimethyl-6-[(5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]-4-oxohexanamide
CID 167099099
3-[(2R,5R)-3-methylidene-5-(trityloxymethyl)oxolan-2-yl]propan-1-ol
CID 42631565
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]methanol
CID 102590856
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
(3S,5S)-3-hydroxy-5-(trityloxymethyl)oxolan-2-one
CID 15478722
(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643302
3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 160621279
(3R,5S)-3-trimethylsilyloxy-5-(trityloxymethyl)oxolan-2-one
CID 11155064

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The IUPAC name of (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one (CID 167099195) is (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The canonical SMILES for (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one is C=C1C[C@H](CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1CCC1C[C@@H](C)C(=O)O1.
What is the InChIKey of (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The InChIKey is QTXHXPWBMCJISR-SPWUBCJGSA-N. The full InChI is InChI=1S/C34H38O4/c1-25-23-30(37-32(25)21-20-31-24-26(2)33(35)38-31)19-12-22-36-34(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-11,13-18,26,30-32H,1,12,19-24H2,2H3/t26-,30+,31?,32+/m1/s1.
What are the key properties of (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one has a molecular weight of 510.67 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 167099195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).