2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

C29H40ClFO6S — CID 24860137

IUPAC2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](CCC(O)c2sc3ccccc3c2Cl)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C29H40ClFO6S/c1-2-29(16-32,17-33)18-37-26(36)12-6-4-3-5-9-20-19(22(31)15-24(20)35)13-14-23(34)28-27(30)21-10-7-8-11-25(21)38-28/h3,5,7-8,10-11,19-20,22-24,32-35H,2,4,6,9,12-18H2,1H3/b5-3+/t19-,20-,22+,23?,24+/m1/s1
InChIKeyNVHPYLYXENAHTO-UITSDMIGSA-N
MW571.15 g/mol
LogP5.74
Rot. Bonds15

About 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 24860137) has the molecular formula C29H40ClFO6S and a molecular weight of 571.15 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
PubChem CID24860137
Molecular FormulaC29H40ClFO6S
Molecular Weight571.15 g/mol
Exact Mass570.22
IUPAC Name2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](CCC(O)c2sc3ccccc3c2Cl)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C29H40ClFO6S/c1-2-29(16-32,17-33)18-37-26(36)12-6-4-3-5-9-20-19(22(31)15-24(20)35)13-14-23(34)28-27(30)21-10-7-8-11-25(21)38-28/h3,5,7-8,10-11,19-20,22-24,32-35H,2,4,6,9,12-18H2,1H3/b5-3+/t19-,20-,22+,23?,24+/m1/s1
InChIKeyNVHPYLYXENAHTO-UITSDMIGSA-N
XLogP5.74
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (CID 24860137) is 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is CCC(CO)(CO)COC(=O)CCC/C=C/C[C@@H]1[C@@H](CCC(O)c2sc3ccccc3c2Cl)[C@@H](F)C[C@@H]1O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is NVHPYLYXENAHTO-UITSDMIGSA-N. The full InChI is InChI=1S/C29H40ClFO6S/c1-2-29(16-32,17-33)18-37-26(36)12-6-4-3-5-9-20-19(22(31)15-24(20)35)13-14-23(34)28-27(30)21-10-7-8-11-25(21)38-28/h3,5,7-8,10-11,19-20,22-24,32-35H,2,4,6,9,12-18H2,1H3/b5-3+/t19-,20-,22+,23?,24+/m1/s1.
What are the key properties of 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 571.15 g/mol, XLogP of 5.74, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl (E)-7-[(1R,2R,3S,5S)-2-[3-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypropyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 24860137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).