4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C24H42O5 — CID 54336157

IUPAC4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)CC(=CC(OC)C1CCC2OC(O)CC21)OC1CCCCO1
InChIInChI=1S/C24H42O5/c1-5-6-12-24(2,3)16-17(28-23-9-7-8-13-27-23)14-21(26-4)18-10-11-20-19(18)15-22(25)29-20/h14,18-23,25H,5-13,15-16H2,1-4H3
InChIKeyTVPSOTOZKZGXPM-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.17
Rot. Bonds10

About 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 54336157) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID54336157
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)CC(=CC(OC)C1CCC2OC(O)CC21)OC1CCCCO1
InChIInChI=1S/C24H42O5/c1-5-6-12-24(2,3)16-17(28-23-9-7-8-13-27-23)14-21(26-4)18-10-11-20-19(18)15-22(25)29-20/h14,18-23,25H,5-13,15-16H2,1-4H3
InChIKeyTVPSOTOZKZGXPM-UHFFFAOYSA-N
XLogP5.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Related Compounds

(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70558780
(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
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
2-[(E)-1-iodo-5,5-dimethyloct-1-enoxy]oxane
CID 88618382
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 139652565
6a-[(4S)-4-fluoro-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
CID 56996646
2-(4,4-dimethyloct-1-en-3-yloxy)oxane
CID 139643960
methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 154307217
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361

Frequently Asked Questions

What is the IUPAC name of 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 54336157) is 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C)CC(=CC(OC)C1CCC2OC(O)CC21)OC1CCCCO1.
What is the InChIKey of 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is TVPSOTOZKZGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-5-6-12-24(2,3)16-17(28-23-9-7-8-13-27-23)14-21(26-4)18-10-11-20-19(18)15-22(25)29-20/h14,18-23,25H,5-13,15-16H2,1-4H3.
What are the key properties of 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 410.60 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methoxy-5,5-dimethyl-3-(oxan-2-yloxy)non-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 54336157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).