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

C22H41NO5 — CID 73440986

IUPAC(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCOC(C)C)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C22H41NO5/c1-15(2)8-9-18(25)21(5)20-19(27-6)17(24)10-11-22(20,26)14-23(21)12-7-13-28-16(3)4/h8,16-20,24-26H,7,9-14H2,1-6H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyWHFJRRZYVXEDOL-ILHTXMRTSA-N
MW399.57 g/mol
LogP2.11
Rot. Bonds9

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

(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (PubChem CID 73440986) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol.

Molecular Properties

Compound Name(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
PubChem CID73440986
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCOC(C)C)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C22H41NO5/c1-15(2)8-9-18(25)21(5)20-19(27-6)17(24)10-11-22(20,26)14-23(21)12-7-13-28-16(3)4/h8,16-20,24-26H,7,9-14H2,1-6H3/t17-,18-,19-,20-,21-,22+/m1/s1
InChIKeyWHFJRRZYVXEDOL-ILHTXMRTSA-N
XLogP2.11
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The IUPAC name of (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (CID 73440986) is (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol.
What is the SMILES notation for (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The canonical SMILES for (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol is CO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCOC(C)C)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12.
What is the InChIKey of (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
The InChIKey is WHFJRRZYVXEDOL-ILHTXMRTSA-N. The full InChI is InChI=1S/C22H41NO5/c1-15(2)8-9-18(25)21(5)20-19(27-6)17(24)10-11-22(20,26)14-23(21)12-7-13-28-16(3)4/h8,16-20,24-26H,7,9-14H2,1-6H3/t17-,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol?
(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol has a molecular weight of 399.57 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-(3-propan-2-yloxypropyl)-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol is sourced from PubChem (CID 73440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).