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

C28H48O6 — CID 66624070

IUPACpropan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2[C@H](CO)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C28H48O6/c1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(31)34-22(2)3/h7,10,22-25,29H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyQQQSWMDZDJZART-CCDWMCETSA-N
MW480.69 g/mol
LogP5.75
Rot. Bonds17

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

propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 66624070) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID66624070
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Namepropan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2[C@H](CO)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C28H48O6/c1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(31)34-22(2)3/h7,10,22-25,29H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyQQQSWMDZDJZART-CCDWMCETSA-N
XLogP5.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
CID 59115983
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one
CID 123448235
sodium;(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one;(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one;iodide
CID 158516622
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
CID 142660712
methyl 7-[(2R)-2-[2-[2-(5-methoxypentyl)-1,3-dioxolan-2-yl]ethyl]-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91073148
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate
CID 91337603

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate (CID 66624070) is propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@H]2[C@H](CO)CC(=O)[C@@H]2CC=CCCCC(=O)OC(C)C)OCCO1.
What is the InChIKey of propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is QQQSWMDZDJZART-CCDWMCETSA-N. The full InChI is InChI=1S/C28H48O6/c1-4-5-6-9-12-16-28(32-18-19-33-28)17-15-24-23(21-29)20-26(30)25(24)13-10-7-8-11-14-27(31)34-22(2)3/h7,10,22-25,29H,4-6,8-9,11-21H2,1-3H3/t23-,24-,25+/m0/s1.
What are the key properties of propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 480.69 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 66624070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).