(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol

C38H72O6Si2 — CID 24860178

IUPAC(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol
SMILESCOCO[C@@H]([C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C38H72O6Si2/c1-27(21-23-31-19-17-16-18-20-31)34(41-26-40-11)28(2)22-24-32(39)25-33-29(3)35(43-45(12,13)37(5,6)7)30(4)36(42-33)44-46(14,15)38(8,9)10/h21,23,27-36,39H,16-20,25-26H2,1-15H3/b23-21+/t27-,28-,29-,30+,32+,33-,34+,35-,36-/m0/s1
InChIKeyHWUNBURMFMAFKY-CXKNPCSDSA-N
MW681.16 g/mol
LogP9.55
Rot. Bonds13

About (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol

(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol (PubChem CID 24860178) has the molecular formula C38H72O6Si2 and a molecular weight of 681.16 g/mol. Its IUPAC name is (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol.

Molecular Properties

Compound Name(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol
PubChem CID24860178
Molecular FormulaC38H72O6Si2
Molecular Weight681.16 g/mol
Exact Mass680.49
IUPAC Name(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol
SMILESCOCO[C@@H]([C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C38H72O6Si2/c1-27(21-23-31-19-17-16-18-20-31)34(41-26-40-11)28(2)22-24-32(39)25-33-29(3)35(43-45(12,13)37(5,6)7)30(4)36(42-33)44-46(14,15)38(8,9)10/h21,23,27-36,39H,16-20,25-26H2,1-15H3/b23-21+/t27-,28-,29-,30+,32+,33-,34+,35-,36-/m0/s1
InChIKeyHWUNBURMFMAFKY-CXKNPCSDSA-N
XLogP9.55
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol with MolForge

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Related Compounds

(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
CID 24756154
(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
(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
CID 134839778
4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
CID 134866331
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-iodo-6-(methoxymethoxy)-5,7-dimethyldec-8-en-3-yn-2-ol
CID 58999820
tert-butyl-[(2S,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 58999828
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
CID 59678389
tert-butyl-[(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-enoxy]-dimethylsilane
CID 59678393

Frequently Asked Questions

What is the IUPAC name of (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol?
The IUPAC name of (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol (CID 24860178) is (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol.
What is the SMILES notation for (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol?
The canonical SMILES for (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol is COCO[C@@H]([C@@H](C)C#C[C@@H](O)C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)[C@@H](C)/C=C/C1CCCCC1.
What is the InChIKey of (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol?
The InChIKey is HWUNBURMFMAFKY-CXKNPCSDSA-N. The full InChI is InChI=1S/C38H72O6Si2/c1-27(21-23-31-19-17-16-18-20-31)34(41-26-40-11)28(2)22-24-32(39)25-33-29(3)35(43-45(12,13)37(5,6)7)30(4)36(42-33)44-46(14,15)38(8,9)10/h21,23,27-36,39H,16-20,25-26H2,1-15H3/b23-21+/t27-,28-,29-,30+,32+,33-,34+,35-,36-/m0/s1.
What are the key properties of (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol?
(E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol has a molecular weight of 681.16 g/mol, XLogP of 9.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-cyclohexyl-6-(methoxymethoxy)-5,7-dimethylnon-8-en-3-yn-2-ol is sourced from PubChem (CID 24860178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).