6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan

C26H48O5 — CID 163175029

IUPAC6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan
SMILESCCCCOC1CCC(C2CC(OCC)C3C(C)OC(C)C3C(OCC)C2)CC1OC
InChIInChI=1S/C26H48O5/c1-7-10-13-30-21-12-11-19(14-22(21)27-6)20-15-23(28-8-2)25-17(4)31-18(5)26(25)24(16-20)29-9-3/h17-26H,7-16H2,1-6H3
InChIKeyMKRKSDPERCTHBN-UHFFFAOYSA-N
MW440.67 g/mol
LogP5.25
Rot. Bonds10

About 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan

6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan (PubChem CID 163175029) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan.

Molecular Properties

Compound Name6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan
PubChem CID163175029
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan
SMILESCCCCOC1CCC(C2CC(OCC)C3C(C)OC(C)C3C(OCC)C2)CC1OC
InChIInChI=1S/C26H48O5/c1-7-10-13-30-21-12-11-19(14-22(21)27-6)20-15-23(28-8-2)25-17(4)31-18(5)26(25)24(16-20)29-9-3/h17-26H,7-16H2,1-6H3
InChIKeyMKRKSDPERCTHBN-UHFFFAOYSA-N
XLogP5.25
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan with MolForge

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Related Compounds

1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane
CID 70445956
1,2-dibutoxycyclohexane
CID 24962665
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
2-butoxy-3-methyloxirane
CID 87674208
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
2-butoxycyclobutan-1-ol
CID 123438323
(2S,3S,5S,6R)-4-ethoxy-3,5-dimethoxy-2,6-dimethyloxane
CID 163737733
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
3-(2-butoxyethoxy)-2-ethoxycyclobutan-1-ol
CID 104675355
(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384631
(2S,3S,4S,5S,6S)-3-ethoxy-4,5-dimethoxy-2,6-dimethyloxane
CID 58620285

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan?
The IUPAC name of 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan (CID 163175029) is 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan.
What is the SMILES notation for 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan?
The canonical SMILES for 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan is CCCCOC1CCC(C2CC(OCC)C3C(C)OC(C)C3C(OCC)C2)CC1OC.
What is the InChIKey of 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan?
The InChIKey is MKRKSDPERCTHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O5/c1-7-10-13-30-21-12-11-19(14-22(21)27-6)20-15-23(28-8-2)25-17(4)31-18(5)26(25)24(16-20)29-9-3/h17-26H,7-16H2,1-6H3.
What are the key properties of 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan?
6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan has a molecular weight of 440.67 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan is sourced from PubChem (CID 163175029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).