[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate

C30H50O6Si2 — CID 138975803

IUPAC[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1CC#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C([Si](C)(C)C)=C/[C@H](C)C(=O)O1
InChIInChI=1S/C30H50O6Si2/c1-14-21(4)23-16-15-17-24(36-38(12,13)30(6,7)8)28(35-26(31)18-20(2)3)27(32)25(37(9,10)11)19-22(5)29(33)34-23/h14,19-20,22-24,28H,16,18H2,1-13H3/b21-14-,25-19-/t22-,23+,24+,28-/m0/s1
InChIKeyRGWSJGUXYOHYDJ-CFJWORHMSA-N
MW562.90 g/mol
LogP6.63
Rot. Bonds7

About [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate

[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate (PubChem CID 138975803) has the molecular formula C30H50O6Si2 and a molecular weight of 562.90 g/mol. Its IUPAC name is [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
PubChem CID138975803
Molecular FormulaC30H50O6Si2
Molecular Weight562.90 g/mol
Exact Mass562.31
IUPAC Name[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1CC#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C([Si](C)(C)C)=C/[C@H](C)C(=O)O1
InChIInChI=1S/C30H50O6Si2/c1-14-21(4)23-16-15-17-24(36-38(12,13)30(6,7)8)28(35-26(31)18-20(2)3)27(32)25(37(9,10)11)19-22(5)29(33)34-23/h14,19-20,22-24,28H,16,18H2,1-13H3/b21-14-,25-19-/t22-,23+,24+,28-/m0/s1
InChIKeyRGWSJGUXYOHYDJ-CFJWORHMSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate 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

[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate
CID 11060028
diethyl (E,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate
CID 11102995
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxy]-2-(4-trimethylsilyloxybut-1-ynyl)cyclopent-2-en-1-one
CID 101115188

Frequently Asked Questions

What is the IUPAC name of [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate?
The IUPAC name of [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate (CID 138975803) is [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate is C/C=C(/C)[C@H]1CC#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C([Si](C)(C)C)=C/[C@H](C)C(=O)O1.
What is the InChIKey of [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate?
The InChIKey is RGWSJGUXYOHYDJ-CFJWORHMSA-N. The full InChI is InChI=1S/C30H50O6Si2/c1-14-21(4)23-16-15-17-24(36-38(12,13)30(6,7)8)28(35-26(31)18-20(2)3)27(32)25(37(9,10)11)19-22(5)29(33)34-23/h14,19-20,22-24,28H,16,18H2,1-13H3/b21-14-,25-19-/t22-,23+,24+,28-/m0/s1.
What are the key properties of [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate?
[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate has a molecular weight of 562.90 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate is sourced from PubChem (CID 138975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).