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

C45H86O7Si2 — CID 101263475

About (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one (PubChem CID 101263475) has the molecular formula C45H86O7Si2 and a molecular weight of 795.35 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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one
• PubChem CID: 101263475
• Molecular Formula: C45H86O7Si2
• Molecular Weight: 795.35 g/mol
• Exact Mass: 794.59
• IUPAC Name: (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one
• SMILES: CO[C@@H](/C=C/C(=O)[C@@H](C)[C@H](CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C45H86O7Si2/c1-30(2)41(52-54(18,19)44(12,13)14)40(48-15)25-22-37(47)35(7)39(51-53(16,17)43(9,10)11)24-21-33(5)42-34(6)27-29-45(50-42)28-26-32(4)38(49-45)23-20-31(3)36(8)46/h22,25,30-35,38-42H,20-21,23-24,26-29H2,1-19H3/b25-22+/t31-,32+,33+,34-,35+,38-,39-,40-,41+,42-,45+/m0/s1
• InChIKey: WCAMSKQXEBDDQQ-QEOXFLFISA-N
• XLogP: 11.95
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.35
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one (CID 101263475) is (E,3R,4S,8S,9S,12R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one is CO[C@@H](/C=C/C(=O)[C@@H](C)[C@H](CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C.

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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one?

The InChIKey is WCAMSKQXEBDDQQ-QEOXFLFISA-N. The full InChI is InChI=1S/C45H86O7Si2/c1-30(2)41(52-54(18,19)44(12,13)14)40(48-15)25-22-37(47)35(7)39(51-53(16,17)43(9,10)11)24-21-33(5)42-34(6)27-29-45(50-42)28-26-32(4)38(49-45)23-20-31(3)36(8)46/h22,25,30-35,38-42H,20-21,23-24,26-29H2,1-19H3/b25-22+/t31-,32+,33+,34-,35+,38-,39-,40-,41+,42-,45+/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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one has a molecular weight of 795.35 g/mol, XLogP of 11.95, 19 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)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyltridec-5-en-7-one is sourced from PubChem (CID 101263475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).