(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C21H33NO6 — CID 58798873

IUPAC(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=C[C@H](N(C)[C@H]2C=C(C)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H33NO6/c1-10-8-12(14(23)18-16(10)25-20(3,4)27-18)22(7)13-9-11(2)17-19(15(13)24)28-21(5,6)26-17/h8-9,12-19,23-24H,1-7H3/t12-,13-,14+,15+,16+,17+,18-,19-/m0/s1
InChIKeyBGCBAAGYPOXTNI-ZYPGRWQASA-N
MW395.50 g/mol
LogP1.34
Rot. Bonds2

About (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 58798873) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID58798873
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=C[C@H](N(C)[C@H]2C=C(C)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H33NO6/c1-10-8-12(14(23)18-16(10)25-20(3,4)27-18)22(7)13-9-11(2)17-19(15(13)24)28-21(5,6)26-17/h8-9,12-19,23-24H,1-7H3/t12-,13-,14+,15+,16+,17+,18-,19-/m0/s1
InChIKeyBGCBAAGYPOXTNI-ZYPGRWQASA-N
XLogP1.34
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 58798873) is (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1=C[C@H](N(C)[C@H]2C=C(C)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is BGCBAAGYPOXTNI-ZYPGRWQASA-N. The full InChI is InChI=1S/C21H33NO6/c1-10-8-12(14(23)18-16(10)25-20(3,4)27-18)22(7)13-9-11(2)17-19(15(13)24)28-21(5,6)26-17/h8-9,12-19,23-24H,1-7H3/t12-,13-,14+,15+,16+,17+,18-,19-/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 395.50 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 58798873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).