[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C28H42O8S — CID 46220519

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)OCC(CO)(CO)CO
InChIInChI=1S/C28H42O8S/c29-15-28(16-30,17-31)18-36-27(35)10-4-2-1-3-8-20-21(24(34)14-23(20)33)11-12-22(32)26-13-19-7-5-6-9-25(19)37-26/h5-7,9,13,20-24,29-34H,1-4,8,10-12,14-18H2/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUCGXLCPNFJKWEF-ZSXJVMONSA-N
MW538.70 g/mol
LogP2.92
Rot. Bonds16

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 46220519) has the molecular formula C28H42O8S and a molecular weight of 538.70 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID46220519
Molecular FormulaC28H42O8S
Molecular Weight538.70 g/mol
Exact Mass538.26
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)OCC(CO)(CO)CO
InChIInChI=1S/C28H42O8S/c29-15-28(16-30,17-31)18-36-27(35)10-4-2-1-3-8-20-21(24(34)14-23(20)33)11-12-22(32)26-13-19-7-5-6-9-25(19)37-26/h5-7,9,13,20-24,29-34H,1-4,8,10-12,14-18H2/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUCGXLCPNFJKWEF-ZSXJVMONSA-N
XLogP2.92
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 46220519) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)C[C@@H]1O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is UCGXLCPNFJKWEF-ZSXJVMONSA-N. The full InChI is InChI=1S/C28H42O8S/c29-15-28(16-30,17-31)18-36-27(35)10-4-2-1-3-8-20-21(24(34)14-23(20)33)11-12-22(32)26-13-19-7-5-6-9-25(19)37-26/h5-7,9,13,20-24,29-34H,1-4,8,10-12,14-18H2/t20-,21-,22-,23+,24-/m1/s1.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 538.70 g/mol, XLogP of 2.92, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 46220519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).