(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one

C36H66O6Si — CID 14430704

IUPAC(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
SMILESC=C(C[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)/C=C/CCCCC)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25,27-28,30-31H,4,17-21,24H2,1-3,5-16H3/b23-22+/t25-,27-,28+,30+,31+,35+,36+/m0/s1
InChIKeyWXHDGWHGZFLWTK-PUHRMKIUSA-N
MW623.00 g/mol
LogP9.53
Rot. Bonds14

About (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one

(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one (PubChem CID 14430704) has the molecular formula C36H66O6Si and a molecular weight of 623.00 g/mol. Its IUPAC name is (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one.

Molecular Properties

Compound Name(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
PubChem CID14430704
Molecular FormulaC36H66O6Si
Molecular Weight623.00 g/mol
Exact Mass622.46
IUPAC Name(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
SMILESC=C(C[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)/C=C/CCCCC)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25,27-28,30-31H,4,17-21,24H2,1-3,5-16H3/b23-22+/t25-,27-,28+,30+,31+,35+,36+/m0/s1
InChIKeyWXHDGWHGZFLWTK-PUHRMKIUSA-N
XLogP9.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7S,7aR)-3a-[(Z)-heptadec-8-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808412
(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
CID 14430706
(2S,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
CID 14430707
(3aR,7aR)-2,2-dimethyl-3a-[(Z)-non-5-enyl]-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808403
(3aR,7S,7aR)-3a-[(Z)-hexadec-8-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808407
(6R)-6-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]heptan-3-one
CID 11215512
1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one
CID 11354117
methyl (E,2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxonon-8-enoate
CID 23253344

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one?
The IUPAC name of (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one (CID 14430704) is (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one.
What is the SMILES notation for (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one?
The canonical SMILES for (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one is C=C(C[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)/C=C/CCCCC)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one?
The InChIKey is WXHDGWHGZFLWTK-PUHRMKIUSA-N. The full InChI is InChI=1S/C36H66O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25,27-28,30-31H,4,17-21,24H2,1-3,5-16H3/b23-22+/t25-,27-,28+,30+,31+,35+,36+/m0/s1.
What are the key properties of (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one?
(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one has a molecular weight of 623.00 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one is sourced from PubChem (CID 14430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).