2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate

C20H33ClO5S — CID 66984951

IUPAC2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate
SMILESO.O=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H31ClO4S.H2O/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25;/h14-19,22-23H,1-8,11-13H2,(H,24,25);1H2/t15-,16-,17+,18-,19-;/m1./s1
InChIKeyHBBRGHQOBDRHIE-MQJGUIEUSA-N
MW421.00 g/mol
LogP2.70
Rot. Bonds8

About 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate

2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate (PubChem CID 66984951) has the molecular formula C20H33ClO5S and a molecular weight of 421.00 g/mol. Its IUPAC name is 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate.

Molecular Properties

Compound Name2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate
PubChem CID66984951
Molecular FormulaC20H33ClO5S
Molecular Weight421.00 g/mol
Exact Mass420.17
IUPAC Name2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate
SMILESO.O=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H31ClO4S.H2O/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25;/h14-19,22-23H,1-8,11-13H2,(H,24,25);1H2/t15-,16-,17+,18-,19-;/m1./s1
InChIKeyHBBRGHQOBDRHIE-MQJGUIEUSA-N
XLogP2.70
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.00
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate?
The IUPAC name of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate (CID 66984951) is 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate.
What is the SMILES notation for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate?
The canonical SMILES for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate is O.O=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate?
The InChIKey is HBBRGHQOBDRHIE-MQJGUIEUSA-N. The full InChI is InChI=1S/C20H31ClO4S.H2O/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25;/h14-19,22-23H,1-8,11-13H2,(H,24,25);1H2/t15-,16-,17+,18-,19-;/m1./s1.
What are the key properties of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate?
2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate has a molecular weight of 421.00 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate is sourced from PubChem (CID 66984951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).