(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

C29H42N2O3 — CID 21037890

IUPAC(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
SMILESCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCCN4CCN(C)CC4)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C29H42N2O3/c1-4-5-9-21(2)25(32)14-13-23-26(33)20-27-28(23)24-12-8-11-22(29(24)34-27)10-6-7-15-31-18-16-30(3)17-19-31/h8,11-14,21,23,25-28,32-33H,6-7,9-10,15-20H2,1-3H3/b14-13+/t21-,23-,25+,26+,27-,28-/m0/s1
InChIKeyQIEWIVJJTILWMX-YJGWKCTASA-N
MW466.67 g/mol
LogP3.45
Rot. Bonds9

About (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

(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 (PubChem CID 21037890) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21037890
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name(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
SMILESCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCCN4CCN(C)CC4)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C29H42N2O3/c1-4-5-9-21(2)25(32)14-13-23-26(33)20-27-28(23)24-12-8-11-22(29(24)34-27)10-6-7-15-31-18-16-30(3)17-19-31/h8,11-14,21,23,25-28,32-33H,6-7,9-10,15-20H2,1-3H3/b14-13+/t21-,23-,25+,26+,27-,28-/m0/s1
InChIKeyQIEWIVJJTILWMX-YJGWKCTASA-N
XLogP3.45
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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
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,N-diethylbutanamide
CID 90923609
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,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-[4-(pyridin-2-ylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 21037859
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
(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
4-[(1R,2R,3aS,8bS)-2-acetyloxy-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 146579887

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCCN4CCN(C)CC4)c3O[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is QIEWIVJJTILWMX-YJGWKCTASA-N. The full InChI is InChI=1S/C29H42N2O3/c1-4-5-9-21(2)25(32)14-13-23-26(33)20-27-28(23)24-12-8-11-22(29(24)34-27)10-6-7-15-31-18-16-30(3)17-19-31/h8,11-14,21,23,25-28,32-33H,6-7,9-10,15-20H2,1-3H3/b14-13+/t21-,23-,25+,26+,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.67 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21037890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).