5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

C44H70O11Si — CID 90918054

IUPAC5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O
InChIInChI=1S/C44H70O11Si/c1-13-14-26-43(54-41(49)24-23-40(48)51-10)28-29-44(53-37(43)21-17-32(3)30-38(45)46)27-25-34(5)35(52-44)19-15-31(2)16-20-36(33(4)18-22-39(47)50-9)55-56(11,12)42(6,7)8/h15-18,20-22,30,33-37H,13-14,19,23-29H2,1-12H3,(H,45,46)/t33-,34-,35+,36-,37-,43+,44-/m0/s1
InChIKeyMGFOPMWLIFQEAC-UKOOSIENSA-N
MW803.12 g/mol
LogP9.34
Rot. Bonds19

About 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 90918054) has the molecular formula C44H70O11Si and a molecular weight of 803.12 g/mol. Its IUPAC name is 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID90918054
Molecular FormulaC44H70O11Si
Molecular Weight803.12 g/mol
Exact Mass802.47
IUPAC Name5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O
InChIInChI=1S/C44H70O11Si/c1-13-14-26-43(54-41(49)24-23-40(48)51-10)28-29-44(53-37(43)21-17-32(3)30-38(45)46)27-25-34(5)35(52-44)19-15-31(2)16-20-36(33(4)18-22-39(47)50-9)55-56(11,12)42(6,7)8/h15-18,20-22,30,33-37H,13-14,19,23-29H2,1-12H3,(H,45,46)/t33-,34-,35+,36-,37-,43+,44-/m0/s1
InChIKeyMGFOPMWLIFQEAC-UKOOSIENSA-N
XLogP9.34
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.12
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (CID 90918054) is 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is CCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O.
What is the InChIKey of 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is MGFOPMWLIFQEAC-UKOOSIENSA-N. The full InChI is InChI=1S/C44H70O11Si/c1-13-14-26-43(54-41(49)24-23-40(48)51-10)28-29-44(53-37(43)21-17-32(3)30-38(45)46)27-25-34(5)35(52-44)19-15-31(2)16-20-36(33(4)18-22-39(47)50-9)55-56(11,12)42(6,7)8/h15-18,20-22,30,33-37H,13-14,19,23-29H2,1-12H3,(H,45,46)/t33-,34-,35+,36-,37-,43+,44-/m0/s1.
What are the key properties of 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 803.12 g/mol, XLogP of 9.34, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 90918054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).