(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

C20H35NO4 — CID 73440988

IUPAC(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
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CC3CC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C20H35NO4/c1-13(2)5-8-16(23)19(3)18-17(25-4)15(22)9-10-20(18,24)12-21(19)11-14-6-7-14/h5,14-18,22-24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyGPGXARHHAGOPOV-PJBUMPDVSA-N
MW353.50 g/mol
LogP1.70
Rot. Bonds6

About (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

(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 (PubChem CID 73440988) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73440988
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name(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
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CC3CC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C20H35NO4/c1-13(2)5-8-16(23)19(3)18-17(25-4)15(22)9-10-20(18,24)12-21(19)11-14-6-7-14/h5,14-18,22-24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyGPGXARHHAGOPOV-PJBUMPDVSA-N
XLogP1.70
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 51.70
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@H](O)CC[C@]2(O)CN(CC3CC3)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GPGXARHHAGOPOV-PJBUMPDVSA-N. The full InChI is InChI=1S/C20H35NO4/c1-13(2)5-8-16(23)19(3)18-17(25-4)15(22)9-10-20(18,24)12-21(19)11-14-6-7-14/h5,14-18,22-24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.50 g/mol, XLogP of 1.70, 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-(cyclopropylmethyl)-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 73440988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).