(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one

C19H28O2 — CID 163041881

IUPAC(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
SMILESCC(C)=CCCC[C@H]1CC/C(C)=C/CCC2=C1C(=O)OC2
InChIInChI=1S/C19H28O2/c1-14(2)7-4-5-9-16-12-11-15(3)8-6-10-17-13-21-19(20)18(16)17/h7-8,16H,4-6,9-13H2,1-3H3/b15-8+/t16-/m0/s1
InChIKeyYSISNZLASMTUCN-AHQMPEJBSA-N
MW288.43 g/mol
LogP5.11
Rot. Bonds4

About (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one

(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one (PubChem CID 163041881) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one.

Molecular Properties

Compound Name(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
PubChem CID163041881
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
SMILESCC(C)=CCCC[C@H]1CC/C(C)=C/CCC2=C1C(=O)OC2
InChIInChI=1S/C19H28O2/c1-14(2)7-4-5-9-16-12-11-15(3)8-6-10-17-13-21-19(20)18(16)17/h7-8,16H,4-6,9-13H2,1-3H3/b15-8+/t16-/m0/s1
InChIKeyYSISNZLASMTUCN-AHQMPEJBSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one?
The IUPAC name of (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one (CID 163041881) is (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one.
What is the SMILES notation for (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one?
The canonical SMILES for (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one is CC(C)=CCCC[C@H]1CC/C(C)=C/CCC2=C1C(=O)OC2.
What is the InChIKey of (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one?
The InChIKey is YSISNZLASMTUCN-AHQMPEJBSA-N. The full InChI is InChI=1S/C19H28O2/c1-14(2)7-4-5-9-16-12-11-15(3)8-6-10-17-13-21-19(20)18(16)17/h7-8,16H,4-6,9-13H2,1-3H3/b15-8+/t16-/m0/s1.
What are the key properties of (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one?
(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one has a molecular weight of 288.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one is sourced from PubChem (CID 163041881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).