2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane

C34H60O4 — CID 56621895

IUPAC2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane
SMILESCC=C[C@H]1CCC[C@@H]1CC[C@H](CCCC(OC1CCCCO1)OC1CCCCO1)[C@@H]1CC[C@@H](CCCC)C1
InChIInChI=1S/C34H60O4/c1-3-5-13-27-20-21-31(26-27)30(23-22-29-15-10-14-28(29)12-4-2)16-11-19-34(37-32-17-6-8-24-35-32)38-33-18-7-9-25-36-33/h4,12,27-34H,3,5-11,13-26H2,1-2H3/t27-,28+,29-,30+,31-,32?,33?,34?/m1/s1
InChIKeyWYQBHPHVMANALI-RLKKVLDXSA-N
MW532.85 g/mol
LogP9.56
Rot. Bonds16

About 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane

2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane (PubChem CID 56621895) has the molecular formula C34H60O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane.

Molecular Properties

Compound Name2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane
PubChem CID56621895
Molecular FormulaC34H60O4
Molecular Weight532.85 g/mol
Exact Mass532.45
IUPAC Name2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane
SMILESCC=C[C@H]1CCC[C@@H]1CC[C@H](CCCC(OC1CCCCO1)OC1CCCCO1)[C@@H]1CC[C@@H](CCCC)C1
InChIInChI=1S/C34H60O4/c1-3-5-13-27-20-21-31(26-27)30(23-22-29-15-10-14-28(29)12-4-2)16-11-19-34(37-32-17-6-8-24-35-32)38-33-18-7-9-25-36-33/h4,12,27-34H,3,5-11,13-26H2,1-2H3/t27-,28+,29-,30+,31-,32?,33?,34?/m1/s1
InChIKeyWYQBHPHVMANALI-RLKKVLDXSA-N
XLogP9.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane with MolForge

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Related Compounds

2-[(6,6-Dimethyl-2-tricyclo[5.2.1.01,5]dec-8-enyl)methoxy]oxane
CID 14166728
2-[3-(2-Bicyclo[2.2.1]hept-5-enyl)propyl]-1,3-dioxane
CID 22281025
2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dioxane
CID 22281028
2-[6-(2-Bicyclo[2.2.1]hept-5-enyl)hexyl]-1,3-dioxane
CID 22281033
2-[[3-(Oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]oxane
CID 22336653
2-[(2-Methyl-2-bicyclo[2.2.1]hept-5-enyl)methoxy]oxane
CID 22336746
5,6-Bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 22336749
2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)oxane
CID 22336769
5,6-Bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 22336782
5-(Diethoxymethyl)-6-ethylbicyclo[2.2.1]hept-2-ene
CID 23382837
2-[2-(2-Bicyclo[2.2.1]hept-5-enyl)ethyl]-1,3-dioxane
CID 23560948
2-[7-(2-Bicyclo[2.2.1]hept-5-enyl)heptyl]-1,3-dioxane
CID 23560976

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The IUPAC name of 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane (CID 56621895) is 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane.
What is the SMILES notation for 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The canonical SMILES for 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane is CC=C[C@H]1CCC[C@@H]1CC[C@H](CCCC(OC1CCCCO1)OC1CCCCO1)[C@@H]1CC[C@@H](CCCC)C1.
What is the InChIKey of 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The InChIKey is WYQBHPHVMANALI-RLKKVLDXSA-N. The full InChI is InChI=1S/C34H60O4/c1-3-5-13-27-20-21-31(26-27)30(23-22-29-15-10-14-28(29)12-4-2)16-11-19-34(37-32-17-6-8-24-35-32)38-33-18-7-9-25-36-33/h4,12,27-34H,3,5-11,13-26H2,1-2H3/t27-,28+,29-,30+,31-,32?,33?,34?/m1/s1.
What are the key properties of 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane has a molecular weight of 532.85 g/mol, XLogP of 9.56, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(1R,3R)-3-butylcyclopentyl]-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane is sourced from PubChem (CID 56621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).