methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate

C33H40O6 — CID 163053012

IUPACmethyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O6/c1-23(28(34)24(2)30(35)36-6)29-32(5,39-31(3,4)38-29)22-37-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28-29,34H,22H2,1-6H3/t23-,24+,28-,29+,32+/m0/s1
InChIKeyMNVDCQLPXCNBEC-MXQFHEBNSA-N
MW532.68 g/mol
LogP5.71
Rot. Bonds10

About methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate

methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate (PubChem CID 163053012) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate
PubChem CID163053012
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Namemethyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O6/c1-23(28(34)24(2)30(35)36-6)29-32(5,39-31(3,4)38-29)22-37-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28-29,34H,22H2,1-6H3/t23-,24+,28-,29+,32+/m0/s1
InChIKeyMNVDCQLPXCNBEC-MXQFHEBNSA-N
XLogP5.71
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate with MolForge

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Related Compounds

(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
(2R)-2-methyl-2-(trityloxymethyl)oxirane
CID 167477825
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 23242978
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde
CID 101234906
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate?
The IUPAC name of methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate (CID 163053012) is methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate.
What is the SMILES notation for methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate?
The canonical SMILES for methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate is COC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate?
The InChIKey is MNVDCQLPXCNBEC-MXQFHEBNSA-N. The full InChI is InChI=1S/C33H40O6/c1-23(28(34)24(2)30(35)36-6)29-32(5,39-31(3,4)38-29)22-37-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28-29,34H,22H2,1-6H3/t23-,24+,28-,29+,32+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate?
methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate has a molecular weight of 532.68 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate is sourced from PubChem (CID 163053012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).