methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate

C24H40O7Si — CID 52916567

IUPACmethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O1
InChIInChI=1S/C24H40O7Si/c1-18(11-12-19(27-2)10-9-13-32(6,7)8)14-21(25)22-15-20(28-3)16-24(30-5,31-22)17-23(26)29-4/h11-12,14,19-22,25H,10,15-17H2,1-8H3/b12-11+,18-14+/t19-,20-,21-,22-,24+/m1/s1
InChIKeyHUFYTOADCRRRBV-AVHBSSCOSA-N
MW468.66 g/mol
LogP3.24
Rot. Bonds10

About methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate

methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate (PubChem CID 52916567) has the molecular formula C24H40O7Si and a molecular weight of 468.66 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate
PubChem CID52916567
Molecular FormulaC24H40O7Si
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Namemethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O1
InChIInChI=1S/C24H40O7Si/c1-18(11-12-19(27-2)10-9-13-32(6,7)8)14-21(25)22-15-20(28-3)16-24(30-5,31-22)17-23(26)29-4/h11-12,14,19-22,25H,10,15-17H2,1-8H3/b12-11+,18-14+/t19-,20-,21-,22-,24+/m1/s1
InChIKeyHUFYTOADCRRRBV-AVHBSSCOSA-N
XLogP3.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate (CID 52916567) is methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate is COC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O1.
What is the InChIKey of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate?
The InChIKey is HUFYTOADCRRRBV-AVHBSSCOSA-N. The full InChI is InChI=1S/C24H40O7Si/c1-18(11-12-19(27-2)10-9-13-32(6,7)8)14-21(25)22-15-20(28-3)16-24(30-5,31-22)17-23(26)29-4/h11-12,14,19-22,25H,10,15-17H2,1-8H3/b12-11+,18-14+/t19-,20-,21-,22-,24+/m1/s1.
What are the key properties of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate?
methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate has a molecular weight of 468.66 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1-hydroxy-6-methoxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dimethoxyoxan-2-yl]acetate is sourced from PubChem (CID 52916567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).