4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol

C24H37ClO4S — CID 18710629

IUPAC4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
SMILESCc1sc(CCC(O)/C=C/C2C(O)CC(O)C2C/C=C/CCCC(C)CO)cc1Cl
InChIInChI=1S/C24H37ClO4S/c1-16(15-26)7-5-3-4-6-8-20-21(24(29)14-23(20)28)12-10-18(27)9-11-19-13-22(25)17(2)30-19/h4,6,10,12-13,16,18,20-21,23-24,26-29H,3,5,7-9,11,14-15H2,1-2H3/b6-4+,12-10+
InChIKeyHAYZIADSBKXMIR-QGCGKJESSA-N
MW457.08 g/mol
LogP4.66
Rot. Bonds12

About 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol

4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol (PubChem CID 18710629) has the molecular formula C24H37ClO4S and a molecular weight of 457.08 g/mol. Its IUPAC name is 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
PubChem CID18710629
Molecular FormulaC24H37ClO4S
Molecular Weight457.08 g/mol
Exact Mass456.21
IUPAC Name4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
SMILESCc1sc(CCC(O)/C=C/C2C(O)CC(O)C2C/C=C/CCCC(C)CO)cc1Cl
InChIInChI=1S/C24H37ClO4S/c1-16(15-26)7-5-3-4-6-8-20-21(24(29)14-23(20)28)12-10-18(27)9-11-19-13-22(25)17(2)30-19/h4,6,10,12-13,16,18,20-21,23-24,26-29H,3,5,7-9,11,14-15H2,1-2H3/b6-4+,12-10+
InChIKeyHAYZIADSBKXMIR-QGCGKJESSA-N
XLogP4.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.08
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
CID 10188725
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
CID 71286288
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
CID 90764370
CID 90764370
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
4-[(E)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(E)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 22628711

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol (CID 18710629) is 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol is Cc1sc(CCC(O)/C=C/C2C(O)CC(O)C2C/C=C/CCCC(C)CO)cc1Cl.
What is the InChIKey of 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol?
The InChIKey is HAYZIADSBKXMIR-QGCGKJESSA-N. The full InChI is InChI=1S/C24H37ClO4S/c1-16(15-26)7-5-3-4-6-8-20-21(24(29)14-23(20)28)12-10-18(27)9-11-19-13-22(25)17(2)30-19/h4,6,10,12-13,16,18,20-21,23-24,26-29H,3,5,7-9,11,14-15H2,1-2H3/b6-4+,12-10+.
What are the key properties of 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol?
4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol has a molecular weight of 457.08 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 18710629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).