(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C16H23NO4 — CID 101140014

IUPAC(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](NCc3ccccc3)[C@H](CO)[C@@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-11(9-18)12(13(19)15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15,17-19H,8-9H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyXTPDWFVPBHIARC-AIEDFZFUSA-N
MW293.36 g/mol
LogP0.65
Rot. Bonds4

About (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 101140014) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID101140014
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](NCc3ccccc3)[C@H](CO)[C@@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-11(9-18)12(13(19)15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15,17-19H,8-9H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyXTPDWFVPBHIARC-AIEDFZFUSA-N
XLogP0.65
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 101140014) is (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](O)[C@H](NCc3ccccc3)[C@H](CO)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is XTPDWFVPBHIARC-AIEDFZFUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)20-14-11(9-18)12(13(19)15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15,17-19H,8-9H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 293.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 101140014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).