ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate

C28H48O6 — CID 70589935

IUPACethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC(OC)C(CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC)OC1CCCCO1
InChIInChI=1S/C28H48O6/c1-4-6-14-25(31-3)26(34-28-16-11-12-21-33-28)20-18-22-17-19-24(29)23(22)13-9-7-8-10-15-27(30)32-5-2/h10,15,22-23,25-26,28H,4-9,11-14,16-21H2,1-3H3/t22-,23-,25?,26?,28?/m1/s1
InChIKeyGVGGALOXVLHGGD-SKXMQOHWSA-N
MW480.69 g/mol
LogP6.16
Rot. Bonds17

About ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate

ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate (PubChem CID 70589935) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate
PubChem CID70589935
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Nameethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC(OC)C(CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC)OC1CCCCO1
InChIInChI=1S/C28H48O6/c1-4-6-14-25(31-3)26(34-28-16-11-12-21-33-28)20-18-22-17-19-24(29)23(22)13-9-7-8-10-15-27(30)32-5-2/h10,15,22-23,25-26,28H,4-9,11-14,16-21H2,1-3H3/t22-,23-,25?,26?,28?/m1/s1
InChIKeyGVGGALOXVLHGGD-SKXMQOHWSA-N
XLogP6.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate (CID 70589935) is ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate is CCCCC(OC)C(CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC)OC1CCCCO1.
What is the InChIKey of ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is GVGGALOXVLHGGD-SKXMQOHWSA-N. The full InChI is InChI=1S/C28H48O6/c1-4-6-14-25(31-3)26(34-28-16-11-12-21-33-28)20-18-22-17-19-24(29)23(22)13-9-7-8-10-15-27(30)32-5-2/h10,15,22-23,25-26,28H,4-9,11-14,16-21H2,1-3H3/t22-,23-,25?,26?,28?/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 480.69 g/mol, XLogP of 6.16, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 70589935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).