2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate

C20H34O3 — CID 135346666

IUPAC2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate
SMILESCCCCCCCC(=O)OC1CCC2C1CCCC1CCOC12
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-10-19(21)23-18-12-11-17-16(18)9-7-8-15-13-14-22-20(15)17/h15-18,20H,2-14H2,1H3
InChIKeyLXPIHJAMWILGFH-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.87
Rot. Bonds7

About 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate

2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate (PubChem CID 135346666) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate.

Molecular Properties

Compound Name2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate
PubChem CID135346666
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate
SMILESCCCCCCCC(=O)OC1CCC2C1CCCC1CCOC12
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-10-19(21)23-18-12-11-17-16(18)9-7-8-15-13-14-22-20(15)17/h15-18,20H,2-14H2,1H3
InChIKeyLXPIHJAMWILGFH-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate?
The IUPAC name of 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate (CID 135346666) is 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate.
What is the SMILES notation for 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate?
The canonical SMILES for 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate is CCCCCCCC(=O)OC1CCC2C1CCCC1CCOC12.
What is the InChIKey of 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate?
The InChIKey is LXPIHJAMWILGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-10-19(21)23-18-12-11-17-16(18)9-7-8-15-13-14-22-20(15)17/h15-18,20H,2-14H2,1H3.
What are the key properties of 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate?
2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate has a molecular weight of 322.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydroazuleno[4,5-b]furan-7-yl octanoate is sourced from PubChem (CID 135346666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).