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

C30H52O4 — CID 56620853

IUPAC2-[(5S)-5-cyclopentyl-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)C1CCCC1
InChIInChI=1S/C30H52O4/c1-2-11-24-14-9-15-26(24)20-21-27(25-12-3-4-13-25)16-10-19-30(33-28-17-5-7-22-31-28)34-29-18-6-8-23-32-29/h2,11,24-30H,3-10,12-23H2,1H3/t24-,26+,27-,28?,29?,30?/m0/s1
InChIKeyNZQPYXBPRCYQFT-RPJQLPHUSA-N
MW476.74 g/mol
LogP8.15
Rot. Bonds13

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

2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane (PubChem CID 56620853) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane.

Molecular Properties

Compound Name2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane
PubChem CID56620853
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name2-[(5S)-5-cyclopentyl-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)C1CCCC1
InChIInChI=1S/C30H52O4/c1-2-11-24-14-9-15-26(24)20-21-27(25-12-3-4-13-25)16-10-19-30(33-28-17-5-7-22-31-28)34-29-18-6-8-23-32-29/h2,11,24-30H,3-10,12-23H2,1H3/t24-,26+,27-,28?,29?,30?/m0/s1
InChIKeyNZQPYXBPRCYQFT-RPJQLPHUSA-N
XLogP8.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.15
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'}

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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-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The IUPAC name of 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane (CID 56620853) is 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane.
What is the SMILES notation for 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The canonical SMILES for 2-[(5S)-5-cyclopentyl-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)C1CCCC1.
What is the InChIKey of 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
The InChIKey is NZQPYXBPRCYQFT-RPJQLPHUSA-N. The full InChI is InChI=1S/C30H52O4/c1-2-11-24-14-9-15-26(24)20-21-27(25-12-3-4-13-25)16-10-19-30(33-28-17-5-7-22-31-28)34-29-18-6-8-23-32-29/h2,11,24-30H,3-10,12-23H2,1H3/t24-,26+,27-,28?,29?,30?/m0/s1.
What are the key properties of 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane?
2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane has a molecular weight of 476.74 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-cyclopentyl-1-(oxan-2-yloxy)-7-[(1R,2S)-2-prop-1-enylcyclopentyl]heptoxy]oxane is sourced from PubChem (CID 56620853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).