(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one

C25H44O7 — CID 10344054

IUPAC(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
SMILESCOCCOCO[C@@H]1/C=C/C(=O)O[C@@H](C)CCCCCCCCCC[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H44O7/c1-20-13-11-9-7-5-6-8-10-12-14-22-24(32-25(2,3)31-22)21(15-16-23(26)30-20)29-19-28-18-17-27-4/h15-16,20-22,24H,5-14,17-19H2,1-4H3/b16-15+/t20-,21+,22+,24+/m0/s1
InChIKeyZARDBUTXDHKGEO-IJPFKPQJSA-N
MW456.62 g/mol
LogP4.91
Rot. Bonds6

About (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one

(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one (PubChem CID 10344054) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one.

Molecular Properties

Compound Name(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
PubChem CID10344054
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
SMILESCOCCOCO[C@@H]1/C=C/C(=O)O[C@@H](C)CCCCCCCCCC[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H44O7/c1-20-13-11-9-7-5-6-8-10-12-14-22-24(32-25(2,3)31-22)21(15-16-23(26)30-20)29-19-28-18-17-27-4/h15-16,20-22,24H,5-14,17-19H2,1-4H3/b16-15+/t20-,21+,22+,24+/m0/s1
InChIKeyZARDBUTXDHKGEO-IJPFKPQJSA-N
XLogP4.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The IUPAC name of (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one (CID 10344054) is (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one.
What is the SMILES notation for (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The canonical SMILES for (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one is COCCOCO[C@@H]1/C=C/C(=O)O[C@@H](C)CCCCCCCCCC[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The InChIKey is ZARDBUTXDHKGEO-IJPFKPQJSA-N. The full InChI is InChI=1S/C25H44O7/c1-20-13-11-9-7-5-6-8-10-12-14-22-24(32-25(2,3)31-22)21(15-16-23(26)30-20)29-19-28-18-17-27-4/h15-16,20-22,24H,5-14,17-19H2,1-4H3/b16-15+/t20-,21+,22+,24+/m0/s1.
What are the key properties of (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
(1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one has a molecular weight of 456.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,7S,18R)-2-(2-methoxyethoxymethoxy)-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one is sourced from PubChem (CID 10344054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).