propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C27H48O6 — CID 11719714

IUPACpropan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C/C=C/CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C27H48O6/c1-4-5-6-9-12-16-27(31-18-19-32-27)17-15-23-22(24(28)20-25(23)29)13-10-7-8-11-14-26(30)33-21(2)3/h7,10,21-25,28-29H,4-6,8-9,11-20H2,1-3H3/b10-7+/t22-,23-,24+,25-/m1/s1
InChIKeyFCDDMESBMCWDJP-PEEJLGBMSA-N
MW468.68 g/mol
LogP5.30
Rot. Bonds16

About propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 11719714) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID11719714
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Namepropan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C/C=C/CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C27H48O6/c1-4-5-6-9-12-16-27(31-18-19-32-27)17-15-23-22(24(28)20-25(23)29)13-10-7-8-11-14-26(30)33-21(2)3/h7,10,21-25,28-29H,4-6,8-9,11-20H2,1-3H3/b10-7+/t22-,23-,24+,25-/m1/s1
InChIKeyFCDDMESBMCWDJP-PEEJLGBMSA-N
XLogP5.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 11719714) is propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@@H]2[C@@H](C/C=C/CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)OCCO1.
What is the InChIKey of propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is FCDDMESBMCWDJP-PEEJLGBMSA-N. The full InChI is InChI=1S/C27H48O6/c1-4-5-6-9-12-16-27(31-18-19-32-27)17-15-23-22(24(28)20-25(23)29)13-10-7-8-11-14-26(30)33-21(2)3/h7,10,21-25,28-29H,4-6,8-9,11-20H2,1-3H3/b10-7+/t22-,23-,24+,25-/m1/s1.
What are the key properties of propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 468.68 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 11719714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).