2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde

C25H38O6S — CID 88796166

IUPAC2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H38O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8,13,16,19-25,27H,1-5,7,9-12,14-15,17H2/t19-,20-,21?,22+,23?,24?,25+/m0/s1
InChIKeyBXYLDFZHKRUPIF-ZFYSSQMRSA-N
MW466.64 g/mol
LogP4.48
Rot. Bonds11

About 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde

2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde (PubChem CID 88796166) has the molecular formula C25H38O6S and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
PubChem CID88796166
Molecular FormulaC25H38O6S
Molecular Weight466.64 g/mol
Exact Mass466.24
IUPAC Name2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
SMILESO=CC[C@@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H38O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8,13,16,19-25,27H,1-5,7,9-12,14-15,17H2/t19-,20-,21?,22+,23?,24?,25+/m0/s1
InChIKeyBXYLDFZHKRUPIF-ZFYSSQMRSA-N
XLogP4.48
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde with MolForge

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Launch Full Analysis

Related Compounds

2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
CID 88826697
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
2-(10-thiophen-2-yldecoxy)oxane
CID 71403514
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 173451889
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
CID 173446357
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate
CID 78790137
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
1-cyclopentyl-6-thiophen-2-ylhexan-3-ol
CID 114193701
3-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)hexyl]cyclopentyl]propane-1,2-diol
CID 21057340

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde (CID 88796166) is 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde is O=CC[C@@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde?
The InChIKey is BXYLDFZHKRUPIF-ZFYSSQMRSA-N. The full InChI is InChI=1S/C25H38O6S/c26-13-12-19-20(27)17-22(31-24-11-2-4-15-29-24)25(19)21(30-23-10-1-3-14-28-23)9-5-7-18-8-6-16-32-18/h6,8,13,16,19-25,27H,1-5,7,9-12,14-15,17H2/t19-,20-,21?,22+,23?,24?,25+/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde?
2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde has a molecular weight of 466.64 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88796166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).