(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

C19H31NO4 — CID 56588611

IUPAC(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
SMILESC#CCN1C[C@@]2(O)CC[C@@H](O)[C@@H](OC)[C@@H]2[C@@]1(C)[C@H](O)CC=C(C)C
InChIInChI=1S/C19H31NO4/c1-6-11-20-12-19(23)10-9-14(21)16(24-5)17(19)18(20,4)15(22)8-7-13(2)3/h1,7,14-17,21-23H,8-12H2,2-5H3/t14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyOCVUXDFPOGIJRK-UPGMHYFXSA-N
MW337.46 g/mol
LogP0.93
Rot. Bonds5

About (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

(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 (PubChem CID 56588611) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56588611
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(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
SMILESC#CCN1C[C@@]2(O)CC[C@@H](O)[C@@H](OC)[C@@H]2[C@@]1(C)[C@H](O)CC=C(C)C
InChIInChI=1S/C19H31NO4/c1-6-11-20-12-19(23)10-9-14(21)16(24-5)17(19)18(20,4)15(22)8-7-13(2)3/h1,7,14-17,21-23H,8-12H2,2-5H3/t14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyOCVUXDFPOGIJRK-UPGMHYFXSA-N
XLogP0.93
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-prop-2-ynyl-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-prop-2-ynyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol (CID 56588611) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCN1C[C@@]2(O)CC[C@@H](O)[C@@H](OC)[C@@H]2[C@@]1(C)[C@H](O)CC=C(C)C.
What is the InChIKey of (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?
The InChIKey is OCVUXDFPOGIJRK-UPGMHYFXSA-N. The full InChI is InChI=1S/C19H31NO4/c1-6-11-20-12-19(23)10-9-14(21)16(24-5)17(19)18(20,4)15(22)8-7-13(2)3/h1,7,14-17,21-23H,8-12H2,2-5H3/t14-,15-,16-,17-,18-,19+/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-prop-2-ynyl-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-prop-2-ynyl-3,4,5,6,7,7a-hexahydroisoindole-3a,6-diol has a molecular weight of 337.46 g/mol, XLogP of 0.93, 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)-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 is sourced from PubChem (CID 56588611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).