(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one

C33H62O7Si — CID 134895334

IUPAC(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one
SMILESCC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(C)=O)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C33H62O7Si/c1-12-32(19-17-28(38-32)31(9,18-16-26(8)34)40-41(13-2,14-3)15-4)30-24(6)21-27(37-30)29-23(5)20-25(7)33(36-11,39-29)22-35-10/h23-25,27-30H,12-22H2,1-11H3/t23-,24-,25+,27+,28+,29?,30+,31-,32-,33-/m0/s1
InChIKeyVUUHQTSIBCIGIT-GKUILWTCSA-N
MW598.94 g/mol
LogP7.31
Rot. Bonds15

About (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one

(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one (PubChem CID 134895334) has the molecular formula C33H62O7Si and a molecular weight of 598.94 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one
PubChem CID134895334
Molecular FormulaC33H62O7Si
Molecular Weight598.94 g/mol
Exact Mass598.43
IUPAC Name(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one
SMILESCC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(C)=O)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C33H62O7Si/c1-12-32(19-17-28(38-32)31(9,18-16-26(8)34)40-41(13-2,14-3)15-4)30-24(6)21-27(37-30)29-23(5)20-25(7)33(36-11,39-29)22-35-10/h23-25,27-30H,12-22H2,1-11H3/t23-,24-,25+,27+,28+,29?,30+,31-,32-,33-/m0/s1
InChIKeyVUUHQTSIBCIGIT-GKUILWTCSA-N
XLogP7.31
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
1-(7-Acetyl-1,5-dimethyl-6-trimethylsilyloxy-9,10-dioxatricyclo[4.2.1.12,5]decan-3-yl)ethanone
CID 134838118
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6S)-4,6-dimethoxy-3,5,6-trimethyloxan-2-yl]-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-triethylsilyloxyhexan-2-one
CID 10984968
(2S,6R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11072176
(2S,6R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5S)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11135851
[(1S,3R,4S,8R,9R,11R)-1-methoxy-11-methyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 24754940
4-[(2S,3R,5S,6R)-5-(methoxymethoxy)-6-(methoxymethoxymethyl)-6-methyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]butan-2-one
CID 44129866
[(1S,2R,3R,4S,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-3-triethylsilyloxy-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 46201155
(5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 52920604

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one (CID 134895334) is (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one is CC[C@@]1([C@@H]2O[C@@H](C3O[C@](COC)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@](C)(CCC(C)=O)O[Si](CC)(CC)CC)O1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one?
The InChIKey is VUUHQTSIBCIGIT-GKUILWTCSA-N. The full InChI is InChI=1S/C33H62O7Si/c1-12-32(19-17-28(38-32)31(9,18-16-26(8)34)40-41(13-2,14-3)15-4)30-24(6)21-27(37-30)29-23(5)20-25(7)33(36-11,39-29)22-35-10/h23-25,27-30H,12-22H2,1-11H3/t23-,24-,25+,27+,28+,29?,30+,31-,32-,33-/m0/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one?
(5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one has a molecular weight of 598.94 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-5-triethylsilyloxyhexan-2-one is sourced from PubChem (CID 134895334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).