(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

C29H40N2O3 — CID 90983774

IUPAC(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCCNCc4ccncc4)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C29H40N2O3/c1-2-3-4-10-23(32)12-13-24-26(33)19-27-28(24)25-11-7-9-22(29(25)34-27)8-5-6-16-31-20-21-14-17-30-18-15-21/h7,9,11-15,17-18,23-24,26-28,31-33H,2-6,8,10,16,19-20H2,1H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyJTNIVNAMRHRLLV-DDEQHYEBSA-N
MW464.65 g/mol
LogP4.92
Rot. Bonds13

About (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol

(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (PubChem CID 90983774) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
PubChem CID90983774
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCCNCc4ccncc4)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C29H40N2O3/c1-2-3-4-10-23(32)12-13-24-26(33)19-27-28(24)25-11-7-9-22(29(25)34-27)8-5-6-16-31-20-21-14-17-30-18-15-21/h7,9,11-15,17-18,23-24,26-28,31-33H,2-6,8,10,16,19-20H2,1H3/t23-,24-,26+,27-,28-/m0/s1
InChIKeyJTNIVNAMRHRLLV-DDEQHYEBSA-N
XLogP4.92
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3aS,8bS)-5-[4-(diethylamino)butyl]-1-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol
CID 91151775
(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
(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-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 163811405
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
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 21038483
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 91209350
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The IUPAC name of (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol (CID 90983774) is (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol.
What is the SMILES notation for (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The canonical SMILES for (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is CCCCC[C@H](O)C=C[C@@H]1[C@H]2c3cccc(CCCCNCc4ccncc4)c3O[C@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
The InChIKey is JTNIVNAMRHRLLV-DDEQHYEBSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-2-3-4-10-23(32)12-13-24-26(33)19-27-28(24)25-11-7-9-22(29(25)34-27)8-5-6-16-31-20-21-14-17-30-18-15-21/h7,9,11-15,17-18,23-24,26-28,31-33H,2-6,8,10,16,19-20H2,1H3/t23-,24-,26+,27-,28-/m0/s1.
What are the key properties of (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol?
(1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol has a molecular weight of 464.65 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,8bS)-1-[(3S)-3-hydroxyoct-1-enyl]-5-[4-(pyridin-4-ylmethylamino)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-ol is sourced from PubChem (CID 90983774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).