[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate

C25H36O4 — CID 91349859

IUPAC[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate
SMILESCC[C@@H]1C[C@]2(CO2)C(C(C)=CCCC(C)C)[C@H](OC)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H36O4/c1-6-19-15-25(16-28-25)21(18(4)12-10-11-17(2)3)23(27-5)22(19)29-24(26)20-13-8-7-9-14-20/h7-9,12-14,17,19,21-23H,6,10-11,15-16H2,1-5H3/t19-,21?,22-,23+,25+/m1/s1
InChIKeyQUMBCDVELQBXDO-YUJQQNLTSA-N
MW400.56 g/mol
LogP5.42
Rot. Bonds8

About [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate

[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate (PubChem CID 91349859) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate
PubChem CID91349859
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate
SMILESCC[C@@H]1C[C@]2(CO2)C(C(C)=CCCC(C)C)[C@H](OC)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H36O4/c1-6-19-15-25(16-28-25)21(18(4)12-10-11-17(2)3)23(27-5)22(19)29-24(26)20-13-8-7-9-14-20/h7-9,12-14,17,19,21-23H,6,10-11,15-16H2,1-5H3/t19-,21?,22-,23+,25+/m1/s1
InChIKeyQUMBCDVELQBXDO-YUJQQNLTSA-N
XLogP5.42
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[7-ethyl-5-methoxy-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-yl] benzoate
CID 23523045
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
CID 161447624
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
CID 102593782
[(2S)-2-amino-5-methylhexanoyl] benzoate
CID 131713778
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701
[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate
CID 167099106
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate?
The IUPAC name of [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate (CID 91349859) is [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate.
What is the SMILES notation for [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate?
The canonical SMILES for [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate is CC[C@@H]1C[C@]2(CO2)C(C(C)=CCCC(C)C)[C@H](OC)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate?
The InChIKey is QUMBCDVELQBXDO-YUJQQNLTSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-19-15-25(16-28-25)21(18(4)12-10-11-17(2)3)23(27-5)22(19)29-24(26)20-13-8-7-9-14-20/h7-9,12-14,17,19,21-23H,6,10-11,15-16H2,1-5H3/t19-,21?,22-,23+,25+/m1/s1.
What are the key properties of [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate?
[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate has a molecular weight of 400.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate is sourced from PubChem (CID 91349859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).