(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

C38H70O5Si2 — CID 11365849

IUPAC(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
SMILESC#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)CC[C@]1(O)CCCC
InChIInChI=1S/C38H70O5Si2/c1-16-18-24-37(39)26-27-38(42-34(37)17-2)25-23-30(4)32(41-38)21-19-29(3)20-22-33(43-45(14,15)36(9,10)11)31(5)28-40-44(12,13)35(6,7)8/h2,19-20,22,30-34,39H,16,18,21,23-28H2,1,3-15H3/b22-20+,29-19+/t30-,31-,32+,33-,34-,37+,38-/m0/s1
InChIKeyPZQMXPKELNFQRD-ATCHQDRKSA-N
MW663.14 g/mol
LogP10.17
Rot. Bonds13

About (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

(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 (PubChem CID 11365849) has the molecular formula C38H70O5Si2 and a molecular weight of 663.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11365849
Molecular FormulaC38H70O5Si2
Molecular Weight663.14 g/mol
Exact Mass662.48
IUPAC Name(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
SMILESC#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)CC[C@]1(O)CCCC
InChIInChI=1S/C38H70O5Si2/c1-16-18-24-37(39)26-27-38(42-34(37)17-2)25-23-30(4)32(41-38)21-19-29(3)20-22-33(43-45(14,15)36(9,10)11)31(5)28-40-44(12,13)35(6,7)8/h2,19-20,22,30-34,39H,16,18,21,23-28H2,1,3-15H3/b22-20+,29-19+/t30-,31-,32+,33-,34-,37+,38-/m0/s1
InChIKeyPZQMXPKELNFQRD-ATCHQDRKSA-N
XLogP10.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.14
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
CID 25146468
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
(3S,4S,5E)-7-[(2R,3R,4S,6S,8R,10S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhepta-1,5-dien-4-ol
CID 10930122
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
CID 10973645
4-O-[(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-yl] 1-O-(2-trimethylsilylethyl) butanedioate
CID 11182057
(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol
CID 11286052
(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
4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-(2-trimethylsilylethyl) butanedioate
CID 11377670
(2S,3S,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6-dimethylocta-4,6-dien-1-ol
CID 51050986
(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-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]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol
CID 101432329
tert-butyl-[[(2R,3S,6R,8R,9S)-8-[(2E,4E,6R,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 101452090

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)CC[C@]1(O)CCCC.
What is the InChIKey of (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?
The InChIKey is PZQMXPKELNFQRD-ATCHQDRKSA-N. The full InChI is InChI=1S/C38H70O5Si2/c1-16-18-24-37(39)26-27-38(42-34(37)17-2)25-23-30(4)32(41-38)21-19-29(3)20-22-33(43-45(14,15)36(9,10)11)31(5)28-40-44(12,13)35(6,7)8/h2,19-20,22,30-34,39H,16,18,21,23-28H2,1,3-15H3/b22-20+,29-19+/t30-,31-,32+,33-,34-,37+,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 663.14 g/mol, XLogP of 10.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11365849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).