3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol

C23H40O4 — CID 57039430

IUPAC3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1
InChIInChI=1S/C23H40O4/c1-21(2,11-5-7-17-26-20-10-4-6-16-25-20)12-8-14-23-15-9-13-22(23,3)27-19(24)18-23/h8,14,19-20,24H,4-7,9-13,15-18H2,1-3H3
InChIKeyNYQJEBWEYHFGEP-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.34
Rot. Bonds9

About 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol

3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 57039430) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID57039430
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1
InChIInChI=1S/C23H40O4/c1-21(2,11-5-7-17-26-20-10-4-6-16-25-20)12-8-14-23-15-9-13-22(23,3)27-19(24)18-23/h8,14,19-20,24H,4-7,9-13,15-18H2,1-3H3
InChIKeyNYQJEBWEYHFGEP-UHFFFAOYSA-N
XLogP5.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

3a-[(4S)-4-fluoro-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 53811926
(2R,3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54432343
3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 56994710
3a-[(4R)-4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 57199731
(3S,3aS,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70434999
(4S)-3a-[(E)-4-fluoro-4-methyloct-1-enyl]-6a-methyl-4-(oxan-2-yloxy)-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 70526343
(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
CID 70526495
(3aR,6aR)-3a-[(4R)-4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 70598927
(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol
CID 11035084
(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22813170
(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)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54559206

Frequently Asked Questions

What is the IUPAC name of 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (CID 57039430) is 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is CC(C)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1.
What is the InChIKey of 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is NYQJEBWEYHFGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-21(2,11-5-7-17-26-20-10-4-6-16-25-20)12-8-14-23-15-9-13-22(23,3)27-19(24)18-23/h8,14,19-20,24H,4-7,9-13,15-18H2,1-3H3.
What are the key properties of 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 380.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 57039430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).