4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C23H38O5 — CID 70524828

IUPAC4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(/C=C/C1C(CO)CC2OC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C23H38O5/c1-4-5-11-23(2,3)20(28-22-8-6-7-12-26-22)10-9-17-16(15-24)13-19-18(17)14-21(25)27-19/h9-10,16-20,22,24H,4-8,11-15H2,1-3H3/b10-9+
InChIKeyBQPVATYUUIXTNC-MDZDMXLPSA-N
MW394.55 g/mol
LogP4.23
Rot. Bonds9

About 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70524828) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70524828
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(/C=C/C1C(CO)CC2OC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C23H38O5/c1-4-5-11-23(2,3)20(28-22-8-6-7-12-26-22)10-9-17-16(15-24)13-19-18(17)14-21(25)27-19/h9-10,16-20,22,24H,4-8,11-15H2,1-3H3/b10-9+
InChIKeyBQPVATYUUIXTNC-MDZDMXLPSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625627
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
(2R,3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54115876
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
CID 54545277
2-(4,4-dimethyloct-1-en-3-yloxy)oxane
CID 139643960
(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600712
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxymethyl)-4,5,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 70558572
7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
CID 54482100
2-[3-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]acetaldehyde
CID 88809022

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70524828) is 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)C(/C=C/C1C(CO)CC2OC(=O)CC21)OC1CCCCO1.
What is the InChIKey of 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BQPVATYUUIXTNC-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-5-11-23(2,3)20(28-22-8-6-7-12-26-22)10-9-17-16(15-24)13-19-18(17)14-21(25)27-19/h9-10,16-20,22,24H,4-8,11-15H2,1-3H3/b10-9+.
What are the key properties of 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 394.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).