(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol

C38H70O9Si — CID 46915769

IUPAC(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@]2(CC[C@@H]1OC)CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C38H70O9Si/c1-12-25(2)33-35(46-37(7,8)45-33)34-31(41-9)17-20-38(47-34)19-16-26(3)32(44-38)24-28(40)22-27(39)23-30-15-13-14-29(43-30)18-21-42-48(10,11)36(4,5)6/h12,25-35,39-40H,1,13-24H2,2-11H3/t25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,38-/m0/s1
InChIKeyVIPJRNYUPZEQQW-JXTIWMIKSA-N
MW699.05 g/mol
LogP7.28
Rot. Bonds14

About (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol

(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol (PubChem CID 46915769) has the molecular formula C38H70O9Si and a molecular weight of 699.05 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol.

Molecular Properties

Compound Name(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol
PubChem CID46915769
Molecular FormulaC38H70O9Si
Molecular Weight699.05 g/mol
Exact Mass698.48
IUPAC Name(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@]2(CC[C@@H]1OC)CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C38H70O9Si/c1-12-25(2)33-35(46-37(7,8)45-33)34-31(41-9)17-20-38(47-34)19-16-26(3)32(44-38)24-28(40)22-27(39)23-30-15-13-14-29(43-30)18-21-42-48(10,11)36(4,5)6/h12,25-35,39-40H,1,13-24H2,2-11H3/t25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,38-/m0/s1
InChIKeyVIPJRNYUPZEQQW-JXTIWMIKSA-N
XLogP7.28
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.05
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol?
The IUPAC name of (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol (CID 46915769) is (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol.
What is the SMILES notation for (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol?
The canonical SMILES for (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol is C=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@]2(CC[C@@H]1OC)CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O2.
What is the InChIKey of (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol?
The InChIKey is VIPJRNYUPZEQQW-JXTIWMIKSA-N. The full InChI is InChI=1S/C38H70O9Si/c1-12-25(2)33-35(46-37(7,8)45-33)34-31(41-9)17-20-38(47-34)19-16-26(3)32(44-38)24-28(40)22-27(39)23-30-15-13-14-29(43-30)18-21-42-48(10,11)36(4,5)6/h12,25-35,39-40H,1,13-24H2,2-11H3/t25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,38-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol?
(2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol has a molecular weight of 699.05 g/mol, XLogP of 7.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S,3S,6S,8R,9S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentane-2,4-diol is sourced from PubChem (CID 46915769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).