(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one

C51H100O7Si3 — CID 101263474

IUPAC(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)O2
InChIInChI=1S/C51H100O7Si3/c1-35(2)46(58-61(23,24)50(15,16)17)45(53-18)30-27-42(52)40(7)44(57-60(21,22)49(12,13)14)29-26-38(5)47-39(6)32-34-51(55-47)33-31-37(4)43(54-51)28-25-36(3)41(8)56-59(19,20)48(9,10)11/h27,30,35-40,43-47H,8,25-26,28-29,31-34H2,1-7,9-24H3/b30-27+/t36-,37+,38+,39-,40+,43-,44-,45-,46+,47-,51+/m0/s1
InChIKeyGPZKIOLHIQTNIY-XHTZSPNESA-N
MW909.61 g/mol
LogP14.89
Rot. Bonds21

About (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one

(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one (PubChem CID 101263474) has the molecular formula C51H100O7Si3 and a molecular weight of 909.61 g/mol. Its IUPAC name is (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one.

Molecular Properties

Compound Name(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one
PubChem CID101263474
Molecular FormulaC51H100O7Si3
Molecular Weight909.61 g/mol
Exact Mass908.68
IUPAC Name(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)O2
InChIInChI=1S/C51H100O7Si3/c1-35(2)46(58-61(23,24)50(15,16)17)45(53-18)30-27-42(52)40(7)44(57-60(21,22)49(12,13)14)29-26-38(5)47-39(6)32-34-51(55-47)33-31-37(4)43(54-51)28-25-36(3)41(8)56-59(19,20)48(9,10)11/h27,30,35-40,43-47H,8,25-26,28-29,31-34H2,1-7,9-24H3/b30-27+/t36-,37+,38+,39-,40+,43-,44-,45-,46+,47-,51+/m0/s1
InChIKeyGPZKIOLHIQTNIY-XHTZSPNESA-N
XLogP14.89
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.61
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The IUPAC name of (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one (CID 101263474) is (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one.
What is the SMILES notation for (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The canonical SMILES for (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one is C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)O2.
What is the InChIKey of (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The InChIKey is GPZKIOLHIQTNIY-XHTZSPNESA-N. The full InChI is InChI=1S/C51H100O7Si3/c1-35(2)46(58-61(23,24)50(15,16)17)45(53-18)30-27-42(52)40(7)44(57-60(21,22)49(12,13)14)29-26-38(5)47-39(6)32-34-51(55-47)33-31-37(4)43(54-51)28-25-36(3)41(8)56-59(19,20)48(9,10)11/h27,30,35-40,43-47H,8,25-26,28-29,31-34H2,1-7,9-24H3/b30-27+/t36-,37+,38+,39-,40+,43-,44-,45-,46+,47-,51+/m0/s1.
What are the key properties of (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one?
(E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one has a molecular weight of 909.61 g/mol, XLogP of 14.89, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-8-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one is sourced from PubChem (CID 101263474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).