(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C25H27NO4 — CID 139184240

IUPAC(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C25H27NO4/c1-25(2)29-23-20(28)15-26(14-16-8-4-3-5-9-16)22(24(23)30-25)21-18-11-7-6-10-17(18)12-13-19(21)27/h3-13,20,22-24,27-28H,14-15H2,1-2H3/t20-,22+,23-,24+/m1/s1
InChIKeyQCBXMJVGEBAPNC-ONTLXTELSA-N
MW405.49 g/mol
LogP3.98
Rot. Bonds3

About (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 139184240) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID139184240
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C25H27NO4/c1-25(2)29-23-20(28)15-26(14-16-8-4-3-5-9-16)22(24(23)30-25)21-18-11-7-6-10-17(18)12-13-19(21)27/h3-13,20,22-24,27-28H,14-15H2,1-2H3/t20-,22+,23-,24+/m1/s1
InChIKeyQCBXMJVGEBAPNC-ONTLXTELSA-N
XLogP3.98
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(3aS,4S,7R,7aR)-5-benzyl-2,2-dimethyl-4-(2-naphthalen-1-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 122367297
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101249022
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
CID 10661241
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064471

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 139184240) is (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2c1c(O)ccc2ccccc12.
What is the InChIKey of (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is QCBXMJVGEBAPNC-ONTLXTELSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2)29-23-20(28)15-26(14-16-8-4-3-5-9-16)22(24(23)30-25)21-18-11-7-6-10-17(18)12-13-19(21)27/h3-13,20,22-24,27-28H,14-15H2,1-2H3/t20-,22+,23-,24+/m1/s1.
What are the key properties of (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 405.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 139184240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).