(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one

C32H64O5Si2 — CID 11421913

IUPAC(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O5Si2/c1-18-27-32(13,37-31(11,12)35-27)20-19-26(33)23(2)21-24(3)28(36-39(16,17)30(8,9)10)25(4)22-34-38(14,15)29(5,6)7/h19-20,23-25,27-28H,18,21-22H2,1-17H3/b20-19+/t23-,24+,25+,27-,28+,32+/m1/s1
InChIKeyNYRRSLAVWXAATD-SPIGWRKVSA-N
MW585.03 g/mol
LogP9.14
Rot. Bonds13

About (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one

(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one (PubChem CID 11421913) has the molecular formula C32H64O5Si2 and a molecular weight of 585.03 g/mol. Its IUPAC name is (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one.

Molecular Properties

Compound Name(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one
PubChem CID11421913
Molecular FormulaC32H64O5Si2
Molecular Weight585.03 g/mol
Exact Mass584.43
IUPAC Name(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O5Si2/c1-18-27-32(13,37-31(11,12)35-27)20-19-26(33)23(2)21-24(3)28(36-39(16,17)30(8,9)10)25(4)22-34-38(14,15)29(5,6)7/h19-20,23-25,27-28H,18,21-22H2,1-17H3/b20-19+/t23-,24+,25+,27-,28+,32+/m1/s1
InChIKeyNYRRSLAVWXAATD-SPIGWRKVSA-N
XLogP9.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one?
The IUPAC name of (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one (CID 11421913) is (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one.
What is the SMILES notation for (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one?
The canonical SMILES for (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one is CC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one?
The InChIKey is NYRRSLAVWXAATD-SPIGWRKVSA-N. The full InChI is InChI=1S/C32H64O5Si2/c1-18-27-32(13,37-31(11,12)35-27)20-19-26(33)23(2)21-24(3)28(36-39(16,17)30(8,9)10)25(4)22-34-38(14,15)29(5,6)7/h19-20,23-25,27-28H,18,21-22H2,1-17H3/b20-19+/t23-,24+,25+,27-,28+,32+/m1/s1.
What are the key properties of (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one?
(E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one has a molecular weight of 585.03 g/mol, XLogP of 9.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-4,6,8-trimethylnon-1-en-3-one is sourced from PubChem (CID 11421913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).