(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol

C39H73ClO9Si2 — CID 11366264

IUPAC(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
SMILESC=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H73ClO9Si2/c1-14-51(15-2,16-3)49-37(36-29(7)34(43)35(44)32(46-36)24-26(4)23-30(42)21-20-27(5)40)39(45-11)25-33(48-50(12,13)38(8,9)10)28(6)31(47-39)19-17-18-22-41/h20-21,28-37,41-44H,4-5,14-19,22-25H2,1-3,6-13H3/b21-20+/t28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,39+/m0/s1
InChIKeyNZWWAHPXUIIHRK-JZNLEXAZSA-N
MW777.63 g/mol
LogP7.83
Rot. Bonds20

About (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol

(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol (PubChem CID 11366264) has the molecular formula C39H73ClO9Si2 and a molecular weight of 777.63 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
PubChem CID11366264
Molecular FormulaC39H73ClO9Si2
Molecular Weight777.63 g/mol
Exact Mass776.45
IUPAC Name(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
SMILESC=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H73ClO9Si2/c1-14-51(15-2,16-3)49-37(36-29(7)34(43)35(44)32(46-36)24-26(4)23-30(42)21-20-27(5)40)39(45-11)25-33(48-50(12,13)38(8,9)10)28(6)31(47-39)19-17-18-22-41/h20-21,28-37,41-44H,4-5,14-19,22-25H2,1-3,6-13H3/b21-20+/t28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,39+/m0/s1
InChIKeyNZWWAHPXUIIHRK-JZNLEXAZSA-N
XLogP7.83
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.63
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one
CID 134942070
(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
CID 138977253
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid
CID 154706921
(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol
CID 174246603
(1S,2R,3E)-1-[(2S,4S,5S,6R)-6-[(E)-3-[(3S,4R,7S)-7-(2-methoxyethoxymethoxymethyl)-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-triethylsilyloxyocta-3,7-dien-2-ol
CID 175882121
(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
CID 10820259
(4S)-4-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]-2-[(2S,3S,6R)-3,6-dimethoxy-3,6-dihydro-2H-pyran-2-yl]pent-1-en-3-ol
CID 10874583

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol (CID 11366264) is (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol is C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?
The InChIKey is NZWWAHPXUIIHRK-JZNLEXAZSA-N. The full InChI is InChI=1S/C39H73ClO9Si2/c1-14-51(15-2,16-3)49-37(36-29(7)34(43)35(44)32(46-36)24-26(4)23-30(42)21-20-27(5)40)39(45-11)25-33(48-50(12,13)38(8,9)10)28(6)31(47-39)19-17-18-22-41/h20-21,28-37,41-44H,4-5,14-19,22-25H2,1-3,6-13H3/b21-20+/t28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,39+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?
(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol has a molecular weight of 777.63 g/mol, XLogP of 7.83, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-hydroxybutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol is sourced from PubChem (CID 11366264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).