propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C28H40O6 — CID 10254229

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(=O)c1cccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C28H40O6/c1-19(2)34-28(33)12-7-5-4-6-11-24-25(27(32)18-26(24)31)16-15-23(30)14-13-21-9-8-10-22(17-21)20(3)29/h4,6,8-10,15-17,19,23-27,30-32H,5,7,11-14,18H2,1-3H3/b6-4-,16-15+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyZJBRPBQQCPFKLF-KOZUHRODSA-N
MW472.62 g/mol
LogP4.16
Rot. Bonds13

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 10254229) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID10254229
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(=O)c1cccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C28H40O6/c1-19(2)34-28(33)12-7-5-4-6-11-24-25(27(32)18-26(24)31)16-15-23(30)14-13-21-9-8-10-22(17-21)20(3)29/h4,6,8-10,15-17,19,23-27,30-32H,5,7,11-14,18H2,1-3H3/b6-4-,16-15+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyZJBRPBQQCPFKLF-KOZUHRODSA-N
XLogP4.16
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
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 (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 10254229) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CC(=O)c1cccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)c1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is ZJBRPBQQCPFKLF-KOZUHRODSA-N. The full InChI is InChI=1S/C28H40O6/c1-19(2)34-28(33)12-7-5-4-6-11-24-25(27(32)18-26(24)31)16-15-23(30)14-13-21-9-8-10-22(17-21)20(3)29/h4,6,8-10,15-17,19,23-27,30-32H,5,7,11-14,18H2,1-3H3/b6-4-,16-15+/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 472.62 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-acetylphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 10254229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).