(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal

C15H26O3S3 — CID 59897236

IUPAC(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal
SMILESCSC(SC)(SC)C1(O)CC(C)C(C(C=O)/C=C\CO)C1
InChIInChI=1S/C15H26O3S3/c1-11-8-14(18,15(19-2,20-3)21-4)9-13(11)12(10-17)6-5-7-16/h5-6,10-13,16,18H,7-9H2,1-4H3/b6-5-
InChIKeyOYBVSEIBZJXMAR-WAYWQWQTSA-N
MW350.57 g/mol
LogP2.87
Rot. Bonds8

About (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal

(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal (PubChem CID 59897236) has the molecular formula C15H26O3S3 and a molecular weight of 350.57 g/mol. Its IUPAC name is (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal.

Molecular Properties

Compound Name(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal
PubChem CID59897236
Molecular FormulaC15H26O3S3
Molecular Weight350.57 g/mol
Exact Mass350.10
IUPAC Name(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal
SMILESCSC(SC)(SC)C1(O)CC(C)C(C(C=O)/C=C\CO)C1
InChIInChI=1S/C15H26O3S3/c1-11-8-14(18,15(19-2,20-3)21-4)9-13(11)12(10-17)6-5-7-16/h5-6,10-13,16,18H,7-9H2,1-4H3/b6-5-
InChIKeyOYBVSEIBZJXMAR-WAYWQWQTSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal?
The IUPAC name of (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal (CID 59897236) is (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal.
What is the SMILES notation for (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal?
The canonical SMILES for (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal is CSC(SC)(SC)C1(O)CC(C)C(C(C=O)/C=C\CO)C1.
What is the InChIKey of (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal?
The InChIKey is OYBVSEIBZJXMAR-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H26O3S3/c1-11-8-14(18,15(19-2,20-3)21-4)9-13(11)12(10-17)6-5-7-16/h5-6,10-13,16,18H,7-9H2,1-4H3/b6-5-.
What are the key properties of (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal?
(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal has a molecular weight of 350.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal is sourced from PubChem (CID 59897236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).