(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol

C21H37NO4 — CID 73441009

IUPAC(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(C3CCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C21H37NO4/c1-14(2)9-10-17(24)20(3)19-18(26-4)16(23)11-12-21(19,25)13-22(20)15-7-5-6-8-15/h9,15-19,23-25H,5-8,10-13H2,1-4H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyBVJGRRPJFCEEQQ-UFOPBENGSA-N
MW367.53 g/mol
LogP2.24
Rot. Bonds5

About (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol

(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (PubChem CID 73441009) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol.

Molecular Properties

Compound Name(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
PubChem CID73441009
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(C3CCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C21H37NO4/c1-14(2)9-10-17(24)20(3)19-18(26-4)16(23)11-12-21(19,25)13-22(20)15-7-5-6-8-15/h9,15-19,23-25H,5-8,10-13H2,1-4H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyBVJGRRPJFCEEQQ-UFOPBENGSA-N
XLogP2.24
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The IUPAC name of (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (CID 73441009) is (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol.
What is the SMILES notation for (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The canonical SMILES for (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol is CO[C@@H]1[C@H](O)CC[C@]2(O)CN(C3CCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12.
What is the InChIKey of (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The InChIKey is BVJGRRPJFCEEQQ-UFOPBENGSA-N. The full InChI is InChI=1S/C21H37NO4/c1-14(2)9-10-17(24)20(3)19-18(26-4)16(23)11-12-21(19,25)13-22(20)15-7-5-6-8-15/h9,15-19,23-25H,5-8,10-13H2,1-4H3/t16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
(1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol has a molecular weight of 367.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6R,7S,7aS)-2-cyclopentyl-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol is sourced from PubChem (CID 73441009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).