(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol

C18H25NO5 — CID 162912440

IUPAC(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
SMILESCO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2[C@H](CCN2C)C[C@H]1O
InChIInChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3/t10-,13-,16+,17+,18-/m1/s1
InChIKeyKDFFHQWIQPWMSY-SYIWKVFNSA-N
MW335.40 g/mol
LogP1.09
Rot. Bonds3

About (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol

(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol (PubChem CID 162912440) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
PubChem CID162912440
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
SMILESCO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2[C@H](CCN2C)C[C@H]1O
InChIInChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3/t10-,13-,16+,17+,18-/m1/s1
InChIKeyKDFFHQWIQPWMSY-SYIWKVFNSA-N
XLogP1.09
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol?
The IUPAC name of (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol (CID 162912440) is (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol.
What is the SMILES notation for (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol?
The canonical SMILES for (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol is CO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2[C@H](CCN2C)C[C@H]1O.
What is the InChIKey of (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol?
The InChIKey is KDFFHQWIQPWMSY-SYIWKVFNSA-N. The full InChI is InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3/t10-,13-,16+,17+,18-/m1/s1.
What are the key properties of (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol?
(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol has a molecular weight of 335.40 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol is sourced from PubChem (CID 162912440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).