(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol

C20H34O2 — CID 53321984

IUPAC(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol
SMILESCC(C)=CCCC(C)C1CC/C(C)=C/CCC2COC(O)C21
InChIInChI=1S/C20H34O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16-21H,5-6,9-13H2,1-4H3/b15-8+
InChIKeyNMBAONOLUPHOQS-OVCLIPMQSA-N
MW306.49 g/mol
LogP5.09
Rot. Bonds4

About (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol

(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol (PubChem CID 53321984) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol.

Molecular Properties

Compound Name(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol
PubChem CID53321984
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol
SMILESCC(C)=CCCC(C)C1CC/C(C)=C/CCC2COC(O)C21
InChIInChI=1S/C20H34O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16-21H,5-6,9-13H2,1-4H3/b15-8+
InChIKeyNMBAONOLUPHOQS-OVCLIPMQSA-N
XLogP5.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol?
The IUPAC name of (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol (CID 53321984) is (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol.
What is the SMILES notation for (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol?
The canonical SMILES for (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol is CC(C)=CCCC(C)C1CC/C(C)=C/CCC2COC(O)C21.
What is the InChIKey of (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol?
The InChIKey is NMBAONOLUPHOQS-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16-21H,5-6,9-13H2,1-4H3/b15-8+.
What are the key properties of (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol?
(6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol has a molecular weight of 306.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-methyl-10-(6-methylhept-5-en-2-yl)-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-1-ol is sourced from PubChem (CID 53321984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).