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

C26H46O6 — CID 11633871

IUPACethyl (Z)-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)OCC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C26H46O6/c1-3-5-6-9-12-16-26(31-18-19-32-26)17-15-22-21(23(27)20-24(22)28)13-10-7-8-11-14-25(29)30-4-2/h7,10,21-24,27-28H,3-6,8-9,11-20H2,1-2H3/b10-7-/t21-,22-,23+,24-/m1/s1
InChIKeyRCPBVFKKHHZHTN-GNAVLMGBSA-N
MW454.65 g/mol
LogP4.91
Rot. Bonds16

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

ethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 11633871) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is ethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID11633871
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Nameethyl (Z)-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)OCC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C26H46O6/c1-3-5-6-9-12-16-26(31-18-19-32-26)17-15-22-21(23(27)20-24(22)28)13-10-7-8-11-14-25(29)30-4-2/h7,10,21-24,27-28H,3-6,8-9,11-20H2,1-2H3/b10-7-/t21-,22-,23+,24-/m1/s1
InChIKeyRCPBVFKKHHZHTN-GNAVLMGBSA-N
XLogP4.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.91
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 ethyl (Z)-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 ethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 11633871) is ethyl (Z)-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 ethyl (Z)-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 ethyl (Z)-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)OCC)[C@@H](O)C[C@H]2O)OCCO1.
What is the InChIKey of ethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is RCPBVFKKHHZHTN-GNAVLMGBSA-N. The full InChI is InChI=1S/C26H46O6/c1-3-5-6-9-12-16-26(31-18-19-32-26)17-15-22-21(23(27)20-24(22)28)13-10-7-8-11-14-25(29)30-4-2/h7,10,21-24,27-28H,3-6,8-9,11-20H2,1-2H3/b10-7-/t21-,22-,23+,24-/m1/s1.
What are the key properties of ethyl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
ethyl (Z)-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 454.65 g/mol, XLogP of 4.91, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-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 11633871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).