(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol

C45H82O6Si2 — CID 11764198

IUPAC(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol
SMILESC=C[C@@H](C)CC[C@H]1O[C@@H](c2c(CC(O)[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C45H82O6Si2/c1-22-29(4)23-24-37-32(7)39(50-52(18,19)44(10,11)12)33(8)41(49-37)38-35(27-36(46)31(6)26-30(5)25-28(2)3)40(47-16)34(9)42(48-17)43(38)51-53(20,21)45(13,14)15/h22,29-33,36-37,39,41,46H,1-2,23-27H2,3-21H3/t29-,30-,31+,32+,33-,36?,37-,39+,41-/m1/s1
InChIKeyNCQWRGDOSCJOPA-MOURDEOISA-N
MW775.32 g/mol
LogP12.63
Rot. Bonds18

About (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol

(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol (PubChem CID 11764198) has the molecular formula C45H82O6Si2 and a molecular weight of 775.32 g/mol. Its IUPAC name is (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol.

Molecular Properties

Compound Name(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol
PubChem CID11764198
Molecular FormulaC45H82O6Si2
Molecular Weight775.32 g/mol
Exact Mass774.56
IUPAC Name(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol
SMILESC=C[C@@H](C)CC[C@H]1O[C@@H](c2c(CC(O)[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C45H82O6Si2/c1-22-29(4)23-24-37-32(7)39(50-52(18,19)44(10,11)12)33(8)41(49-37)38-35(27-36(46)31(6)26-30(5)25-28(2)3)40(47-16)34(9)42(48-17)43(38)51-53(20,21)45(13,14)15/h22,29-33,36-37,39,41,46H,1-2,23-27H2,3-21H3/t29-,30-,31+,32+,33-,36?,37-,39+,41-/m1/s1
InChIKeyNCQWRGDOSCJOPA-MOURDEOISA-N
XLogP12.63
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.32
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol with MolForge

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Related Compounds

(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one
CID 102182075
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
(2R)-1-[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]-3-phenylmethoxypropan-2-ol
CID 11453443
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 90982190
(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 11425088
tert-butyl-[(2R,3R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,2S,5S,6R,7S)-9-iodo-2,6-bis(methoxymethoxy)-5,7-dimethyldec-8-en-3-ynyl]-3,5-dimethyloxan-4-yl]oxy-dimethylsilane
CID 140519459
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54253172
(1R)-1-[(2R,4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]prop-2-en-1-ol
CID 11449451
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methylhex-5-en-2-ol
CID 58797956
(4R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-methylideneoct-7-en-4-ol
CID 134832360

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol?
The IUPAC name of (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol (CID 11764198) is (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol.
What is the SMILES notation for (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol?
The canonical SMILES for (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol is C=C[C@@H](C)CC[C@H]1O[C@@H](c2c(CC(O)[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol?
The InChIKey is NCQWRGDOSCJOPA-MOURDEOISA-N. The full InChI is InChI=1S/C45H82O6Si2/c1-22-29(4)23-24-37-32(7)39(50-52(18,19)44(10,11)12)33(8)41(49-37)38-35(27-36(46)31(6)26-30(5)25-28(2)3)40(47-16)34(9)42(48-17)43(38)51-53(20,21)45(13,14)15/h22,29-33,36-37,39,41,46H,1-2,23-27H2,3-21H3/t29-,30-,31+,32+,33-,36?,37-,39+,41-/m1/s1.
What are the key properties of (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol?
(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol has a molecular weight of 775.32 g/mol, XLogP of 12.63, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol is sourced from PubChem (CID 11764198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).