[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C29H50O7Si — CID 160923893

IUPAC[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C29H50O7Si/c1-20(19-30)12-11-13-21(2)27-22(3)14-15-25(34-23(4)31)29(8,33)17-16-24(18-26(32)35-27)36-37(9,10)28(5,6)7/h11-15,20,22,24-25,27,30,33H,16-19H2,1-10H3/b12-11+,15-14+,21-13+/t20-,22+,24-,25+,27-,29-/m1/s1
InChIKeyZHJGBCSLZQIQOJ-QXSAHBPVSA-N
MW538.80 g/mol
LogP5.48
Rot. Bonds7

About [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 160923893) has the molecular formula C29H50O7Si and a molecular weight of 538.80 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID160923893
Molecular FormulaC29H50O7Si
Molecular Weight538.80 g/mol
Exact Mass538.33
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C29H50O7Si/c1-20(19-30)12-11-13-21(2)27-22(3)14-15-25(34-23(4)31)29(8,33)17-16-24(18-26(32)35-27)36-37(9,10)28(5,6)7/h11-15,20,22,24-25,27,30,33H,16-19H2,1-10H3/b12-11+,15-14+,21-13+/t20-,22+,24-,25+,27-,29-/m1/s1
InChIKeyZHJGBCSLZQIQOJ-QXSAHBPVSA-N
XLogP5.48
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

[(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185931
[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783657
[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 66937941
(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 162445784
(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 159648932
[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173313
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188442
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 158970378
[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate
CID 176899493
tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 162224755
[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 58447133
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162857841

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 160923893) is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)CO)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZHJGBCSLZQIQOJ-QXSAHBPVSA-N. The full InChI is InChI=1S/C29H50O7Si/c1-20(19-30)12-11-13-21(2)27-22(3)14-15-25(34-23(4)31)29(8,33)17-16-24(18-26(32)35-27)36-37(9,10)28(5,6)7/h11-15,20,22,24-25,27,30,33H,16-19H2,1-10H3/b12-11+,15-14+,21-13+/t20-,22+,24-,25+,27-,29-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 538.80 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-[(2E,4E,6R)-7-hydroxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 160923893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).