(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol

C52H105IO8Si4 — CID 11274771

IUPAC(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
SMILESCO[C@H](C[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](C)/C=C(C)/C(C)=C/I)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@@H]1O
InChIInChI=1S/C52H105IO8Si4/c1-35(37(3)34-53)31-36(2)44(61-65(27,28)50(15,16)17)39(5)41(59-63(23,24)48(9,10)11)32-42(55-20)45-46(54)51(18,19)52(58-45)33-43(60-64(25,26)49(12,13)14)38(4)40(57-52)29-30-56-62(21,22)47(6,7)8/h31,34,36,38-46,54H,29-30,32-33H2,1-28H3/b35-31+,37-34+/t36-,38-,39+,40+,41+,42+,43-,44-,45-,46+,52-/m0/s1
InChIKeyGEGWQARMBCSUSQ-QMQIELQDSA-N
MW1097.65 g/mol
LogP15.44
Rot. Bonds19

About (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol

(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol (PubChem CID 11274771) has the molecular formula C52H105IO8Si4 and a molecular weight of 1097.65 g/mol. Its IUPAC name is (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
PubChem CID11274771
Molecular FormulaC52H105IO8Si4
Molecular Weight1097.65 g/mol
Exact Mass1096.59
IUPAC Name(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
SMILESCO[C@H](C[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](C)/C=C(C)/C(C)=C/I)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@@H]1O
InChIInChI=1S/C52H105IO8Si4/c1-35(37(3)34-53)31-36(2)44(61-65(27,28)50(15,16)17)39(5)41(59-63(23,24)48(9,10)11)32-42(55-20)45-46(54)51(18,19)52(58-45)33-43(60-64(25,26)49(12,13)14)38(4)40(57-52)29-30-56-62(21,22)47(6,7)8/h31,34,36,38-46,54H,29-30,32-33H2,1-28H3/b35-31+,37-34+/t36-,38-,39+,40+,41+,42+,43-,44-,45-,46+,52-/m0/s1
InChIKeyGEGWQARMBCSUSQ-QMQIELQDSA-N
XLogP15.44
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.65
LogP ≤ 515.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The IUPAC name of (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol (CID 11274771) is (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol.
What is the SMILES notation for (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The canonical SMILES for (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol is CO[C@H](C[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](C)/C=C(C)/C(C)=C/I)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@@H]1O.
What is the InChIKey of (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The InChIKey is GEGWQARMBCSUSQ-QMQIELQDSA-N. The full InChI is InChI=1S/C52H105IO8Si4/c1-35(37(3)34-53)31-36(2)44(61-65(27,28)50(15,16)17)39(5)41(59-63(23,24)48(9,10)11)32-42(55-20)45-46(54)51(18,19)52(58-45)33-43(60-64(25,26)49(12,13)14)38(4)40(57-52)29-30-56-62(21,22)47(6,7)8/h31,34,36,38-46,54H,29-30,32-33H2,1-28H3/b35-31+,37-34+/t36-,38-,39+,40+,41+,42+,43-,44-,45-,46+,52-/m0/s1.
What are the key properties of (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
(2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol has a molecular weight of 1097.65 g/mol, XLogP of 15.44, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,7S,8S,9R)-2-[(1R,3R,4R,5S,6S,7E,9E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10-iodo-1-methoxy-4,6,8,9-tetramethyldeca-7,9-dienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol is sourced from PubChem (CID 11274771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).