(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

C27H27NO3 — CID 122367297

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2C#Cc1cccc2ccccc12
InChIInChI=1S/C27H27NO3/c1-27(2)30-25-23(16-15-21-13-8-12-20-11-6-7-14-22(20)21)28(18-24(29)26(25)31-27)17-19-9-4-3-5-10-19/h3-14,23-26,29H,17-18H2,1-2H3/t23-,24+,25-,26+/m0/s1
InChIKeyCMZYJVXFBFWBLE-ROXDYWFKSA-N
MW413.52 g/mol
LogP3.96
Rot. Bonds2

About (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

(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 (PubChem CID 122367297) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122367297
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2C#Cc1cccc2ccccc12
InChIInChI=1S/C27H27NO3/c1-27(2)30-25-23(16-15-21-13-8-12-20-11-6-7-14-22(20)21)28(18-24(29)26(25)31-27)17-19-9-4-3-5-10-19/h3-14,23-26,29H,17-18H2,1-2H3/t23-,24+,25-,26+/m0/s1
InChIKeyCMZYJVXFBFWBLE-ROXDYWFKSA-N
XLogP3.96
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-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
(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
(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
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(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
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(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
(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 100947936
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)[C@H]2C#Cc1cccc2ccccc12.
What is the InChIKey of (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?
The InChIKey is CMZYJVXFBFWBLE-ROXDYWFKSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)30-25-23(16-15-21-13-8-12-20-11-6-7-14-22(20)21)28(18-24(29)26(25)31-27)17-19-9-4-3-5-10-19/h3-14,23-26,29H,17-18H2,1-2H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.52 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122367297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).