(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

C16H23NO4 — CID 10424474

IUPAC(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
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)C[C@H]2O
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-12(18)9-17(10-13(19)15(14)21-16)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyDEGQCUANAPDQPK-KBUPBQIOSA-N
MW293.36 g/mol
LogP0.74
Rot. Bonds2

About (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

(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 (PubChem CID 10424474) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10424474
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)C[C@H]2O
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-12(18)9-17(10-13(19)15(14)21-16)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyDEGQCUANAPDQPK-KBUPBQIOSA-N
XLogP0.74
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
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CID 102360788
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(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
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(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,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(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
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@H](O1)[C@H](O)CN(Cc1ccccc1)C[C@H]2O.
What is the InChIKey of (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?
The InChIKey is DEGQCUANAPDQPK-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)20-14-12(18)9-17(10-13(19)15(14)21-16)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 293.36 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10424474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).