(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one

C33H63IO6Si2 — CID 90736779

IUPAC(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
SMILESCOCO[C@@H]([C@@H](C)C=C[C@H](CC1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C)[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(39-41(13,14)32(6,7)8)20-28-25(4)30(26(5)31(35)38-28)40-42(15,16)33(9,10)11/h17-19,22-23,25-30H,20-21H2,1-16H3/t22-,23-,25-,26+,27+,28?,29-,30-/m0/s1
InChIKeyKFPMBEGTIALEPT-ZNFDYCFASA-N
MW738.94 g/mol
LogP9.51
Rot. Bonds14

About (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one

(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one (PubChem CID 90736779) has the molecular formula C33H63IO6Si2 and a molecular weight of 738.94 g/mol. Its IUPAC name is (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
PubChem CID90736779
Molecular FormulaC33H63IO6Si2
Molecular Weight738.94 g/mol
Exact Mass738.32
IUPAC Name(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
SMILESCOCO[C@@H]([C@@H](C)C=C[C@H](CC1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C)[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(39-41(13,14)32(6,7)8)20-28-25(4)30(26(5)31(35)38-28)40-42(15,16)33(9,10)11/h17-19,22-23,25-30H,20-21H2,1-16H3/t22-,23-,25-,26+,27+,28?,29-,30-/m0/s1
InChIKeyKFPMBEGTIALEPT-ZNFDYCFASA-N
XLogP9.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 59.51
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one (CID 90736779) is (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one is COCO[C@@H]([C@@H](C)C=C[C@H](CC1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)I.
What is the InChIKey of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one?
The InChIKey is KFPMBEGTIALEPT-ZNFDYCFASA-N. The full InChI is InChI=1S/C33H63IO6Si2/c1-22(29(37-21-36-12)23(2)19-24(3)34)17-18-27(39-41(13,14)32(6,7)8)20-28-25(4)30(26(5)31(35)38-28)40-42(15,16)33(9,10)11/h17-19,22-23,25-30H,20-21H2,1-16H3/t22-,23-,25-,26+,27+,28?,29-,30-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one?
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one has a molecular weight of 738.94 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 90736779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).