4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide

C26H35NO4S — CID 142043463

IUPAC4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide
SMILESCC#CCC(S)C(/C=C/C1C(O)CC2Oc3c(CCCC(=O)N(C)C)cccc3C21)CO
InChIInChI=1S/C26H35NO4S/c1-4-5-11-23(32)18(16-28)13-14-19-21(29)15-22-25(19)20-10-6-8-17(26(20)31-22)9-7-12-24(30)27(2)3/h6,8,10,13-14,18-19,21-23,25,28-29,32H,7,9,11-12,15-16H2,1-3H3/b14-13+
InChIKeyFUHUFKLUMXZFPP-BUHFOSPRSA-N
MW457.64 g/mol
LogP3.20
Rot. Bonds9

About 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide

4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide (PubChem CID 142043463) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide
PubChem CID142043463
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide
SMILESCC#CCC(S)C(/C=C/C1C(O)CC2Oc3c(CCCC(=O)N(C)C)cccc3C21)CO
InChIInChI=1S/C26H35NO4S/c1-4-5-11-23(32)18(16-28)13-14-19-21(29)15-22-25(19)20-10-6-8-17(26(20)31-22)9-7-12-24(30)27(2)3/h6,8,10,13-14,18-19,21-23,25,28-29,32H,7,9,11-12,15-16H2,1-3H3/b14-13+
InChIKeyFUHUFKLUMXZFPP-BUHFOSPRSA-N
XLogP3.20
TPSA70.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-diethylbutanamide
CID 90923609
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
4-[(1R,2R,3aS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146426528
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-phenylbutanamide
CID 91115239
(1R,2R,3aS,8bS)-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(4-methylpiperazin-1-yl)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 21037890
methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;methyl 4-[3-[(1S,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-2-hydroxyphenyl]butanoate
CID 159346941
(1R,2R,3aS,8bS)-5-[4-(butylamino)butyl]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 91212982
(2,4-dimethoxyphenyl)methyl 4-[(1R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 90215605
methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide (CID 142043463) is 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide is CC#CCC(S)C(/C=C/C1C(O)CC2Oc3c(CCCC(=O)N(C)C)cccc3C21)CO.
What is the InChIKey of 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide?
The InChIKey is FUHUFKLUMXZFPP-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-4-5-11-23(32)18(16-28)13-14-19-21(29)15-22-25(19)20-10-6-8-17(26(20)31-22)9-7-12-24(30)27(2)3/h6,8,10,13-14,18-19,21-23,25,28-29,32H,7,9,11-12,15-16H2,1-3H3/b14-13+.
What are the key properties of 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide?
4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide has a molecular weight of 457.64 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-1-[(E)-3-(hydroxymethyl)-4-sulfanyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 142043463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).