1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one

C21H32O3 — CID 163053796

IUPAC1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCOC1OC(=O)C2=CCC=C(C)CCC(C(C)CCC=C(C)C)C21
InChIInChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3
InChIKeyADVRQUCBLYRORP-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.19
Rot. Bonds5

About 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one

1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (PubChem CID 163053796) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.

Molecular Properties

Compound Name1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
PubChem CID163053796
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
SMILESCOC1OC(=O)C2=CCC=C(C)CCC(C(C)CCC=C(C)C)C21
InChIInChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3
InChIKeyADVRQUCBLYRORP-UHFFFAOYSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The IUPAC name of 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one (CID 163053796) is 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one.
What is the SMILES notation for 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The canonical SMILES for 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is COC1OC(=O)C2=CCC=C(C)CCC(C(C)CCC=C(C)C)C21.
What is the InChIKey of 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
The InChIKey is ADVRQUCBLYRORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)8-6-10-16(4)17-13-12-15(3)9-7-11-18-19(17)21(23-5)24-20(18)22/h8-9,11,16-17,19,21H,6-7,10,12-13H2,1-5H3.
What are the key properties of 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one?
1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one has a molecular weight of 332.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one is sourced from PubChem (CID 163053796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).