(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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

C33H63IO6Si2 — CID 89290015

IUPAC(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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
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(/C)I
InChIInChI=1S/C33H63IO6Si2/c1-22(29(37-21-36-12)23(2)19-24(3)34)17-18-27(35)20-28-25(4)30(39-41(13,14)32(6,7)8)26(5)31(38-28)40-42(15,16)33(9,10)11/h19,22-23,25-31,35H,20-21H2,1-16H3/b24-19-/t22-,23-,25-,26+,27+,28-,29-,30-,31+/m0/s1
InChIKeyPYOVIKFJJWYECW-AENVLHBFSA-N
MW738.94 g/mol
LogP8.75
Rot. Bonds12

About (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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

(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 (PubChem CID 89290015) has the molecular formula C33H63IO6Si2 and a molecular weight of 738.94 g/mol. Its IUPAC name is (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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.

Molecular Properties

Compound Name(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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
PubChem CID89290015
Molecular FormulaC33H63IO6Si2
Molecular Weight738.94 g/mol
Exact Mass738.32
IUPAC Name(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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
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(/C)I
InChIInChI=1S/C33H63IO6Si2/c1-22(29(37-21-36-12)23(2)19-24(3)34)17-18-27(35)20-28-25(4)30(39-41(13,14)32(6,7)8)26(5)31(38-28)40-42(15,16)33(9,10)11/h19,22-23,25-31,35H,20-21H2,1-16H3/b24-19-/t22-,23-,25-,26+,27+,28-,29-,30-,31+/m0/s1
InChIKeyPYOVIKFJJWYECW-AENVLHBFSA-N
XLogP8.75
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 58.75
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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?
The IUPAC name of (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 89290015) is (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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.
What is the SMILES notation for (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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?
The canonical SMILES for (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 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(/C)I.
What is the InChIKey of (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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?
The InChIKey is PYOVIKFJJWYECW-AENVLHBFSA-N. The full InChI is InChI=1S/C33H63IO6Si2/c1-22(29(37-21-36-12)23(2)19-24(3)34)17-18-27(35)20-28-25(4)30(39-41(13,14)32(6,7)8)26(5)31(38-28)40-42(15,16)33(9,10)11/h19,22-23,25-31,35H,20-21H2,1-16H3/b24-19-/t22-,23-,25-,26+,27+,28-,29-,30-,31+/m0/s1.
What are the key properties of (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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?
(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 has a molecular weight of 738.94 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-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 is sourced from PubChem (CID 89290015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).