3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one

C25H44O8Si — CID 11730804

IUPAC3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one
SMILESCOCO[C@@H](CC(C)(C)/C=C/C=C/COCOCC[Si](C)(C)C)[C@H](OCOC)C1=CC(=O)OC1
InChIInChI=1S/C25H44O8Si/c1-25(2,11-9-8-10-12-29-20-30-13-14-34(5,6)7)16-22(32-18-27-3)24(33-19-28-4)21-15-23(26)31-17-21/h8-11,15,22,24H,12-14,16-20H2,1-7H3/b10-8+,11-9+/t22-,24+/m0/s1
InChIKeyHISGPALJYCMXTM-QFKSUSATSA-N
MW500.71 g/mol
LogP4.31
Rot. Bonds19

About 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one

3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one (PubChem CID 11730804) has the molecular formula C25H44O8Si and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one
PubChem CID11730804
Molecular FormulaC25H44O8Si
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC Name3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one
SMILESCOCO[C@@H](CC(C)(C)/C=C/C=C/COCOCC[Si](C)(C)C)[C@H](OCOC)C1=CC(=O)OC1
InChIInChI=1S/C25H44O8Si/c1-25(2,11-9-8-10-12-29-20-30-13-14-34(5,6)7)16-22(32-18-27-3)24(33-19-28-4)21-15-23(26)31-17-21/h8-11,15,22,24H,12-14,16-20H2,1-7H3/b10-8+,11-9+/t22-,24+/m0/s1
InChIKeyHISGPALJYCMXTM-QFKSUSATSA-N
XLogP4.31
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one (CID 11730804) is 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one is COCO[C@@H](CC(C)(C)/C=C/C=C/COCOCC[Si](C)(C)C)[C@H](OCOC)C1=CC(=O)OC1.
What is the InChIKey of 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one?
The InChIKey is HISGPALJYCMXTM-QFKSUSATSA-N. The full InChI is InChI=1S/C25H44O8Si/c1-25(2,11-9-8-10-12-29-20-30-13-14-34(5,6)7)16-22(32-18-27-3)24(33-19-28-4)21-15-23(26)31-17-21/h8-11,15,22,24H,12-14,16-20H2,1-7H3/b10-8+,11-9+/t22-,24+/m0/s1.
What are the key properties of 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one?
3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one has a molecular weight of 500.71 g/mol, XLogP of 4.31, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 11730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).