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

C23H41NO4 — CID 73440994

IUPAC(1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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(CC3CCCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C23H41NO4/c1-16(2)10-11-19(26)22(3)21-20(28-4)18(25)12-13-23(21,27)15-24(22)14-17-8-6-5-7-9-17/h10,17-21,25-27H,5-9,11-15H2,1-4H3/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyQCJWDYQCKXMBQK-RCQJKQRMSA-N
MW395.58 g/mol
LogP2.88
Rot. Bonds6

About (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (PubChem CID 73440994) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
PubChem CID73440994
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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(CC3CCCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C23H41NO4/c1-16(2)10-11-19(26)22(3)21-20(28-4)18(25)12-13-23(21,27)15-24(22)14-17-8-6-5-7-9-17/h10,17-21,25-27H,5-9,11-15H2,1-4H3/t18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyQCJWDYQCKXMBQK-RCQJKQRMSA-N
XLogP2.88
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 52.88
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-(cyclohexylmethyl)-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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Related Compounds

(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-2-prop-2-ynyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
CID 56588611
2-(1,2-Epoxy-1,5-dimethyl-4-hexenyl)-3-methoxy-1-(pyrrolidin-1-yl)methyl-1,4-cyclohexanediol
CID 19801012
3-Methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]cyclohexane-1,4-diol
CID 53960469
1-[[(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxymethyl]pyrrolidine-2,3-diol
CID 137545205
1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one
CID 73440981
(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
(1S,3aR,6R,7S,7aS)-2-(cyclopropylmethyl)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
CID 73440988
(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
(1S,3aR,6R,7S,7aS)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-2-(2-methoxyethyl)-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol
CID 124080051

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-1-methyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (CID 73440994) is (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC3CCCCC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12.
What is the InChIKey of (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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 QCJWDYQCKXMBQK-RCQJKQRMSA-N. The full InChI is InChI=1S/C23H41NO4/c1-16(2)10-11-19(26)22(3)21-20(28-4)18(25)12-13-23(21,27)15-24(22)14-17-8-6-5-7-9-17/h10,17-21,25-27H,5-9,11-15H2,1-4H3/t18-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of (1S,3aR,6R,7S,7aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 395.58 g/mol, XLogP of 2.88, 6 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-(cyclohexylmethyl)-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 73440994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).