(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one

C21H31NO5 — CID 163263290

IUPAC(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
SMILESCC1(C)O[C@@H]2[C@H](O)CN(CCCCCCOCc3ccccc3)C(=O)[C@@H]2O1
InChIInChI=1S/C21H31NO5/c1-21(2)26-18-17(23)14-22(20(24)19(18)27-21)12-8-3-4-9-13-25-15-16-10-6-5-7-11-16/h5-7,10-11,17-19,23H,3-4,8-9,12-15H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyYKZAYHCKAUSQNE-GUDVDZBRSA-N
MW377.48 g/mol
LogP2.49
Rot. Bonds9

About (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one

(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one (PubChem CID 163263290) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
PubChem CID163263290
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
SMILESCC1(C)O[C@@H]2[C@H](O)CN(CCCCCCOCc3ccccc3)C(=O)[C@@H]2O1
InChIInChI=1S/C21H31NO5/c1-21(2)26-18-17(23)14-22(20(24)19(18)27-21)12-8-3-4-9-13-25-15-16-10-6-5-7-11-16/h5-7,10-11,17-19,23H,3-4,8-9,12-15H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyYKZAYHCKAUSQNE-GUDVDZBRSA-N
XLogP2.49
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?
The IUPAC name of (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one (CID 163263290) is (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one.
What is the SMILES notation for (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?
The canonical SMILES for (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one is CC1(C)O[C@@H]2[C@H](O)CN(CCCCCCOCc3ccccc3)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?
The InChIKey is YKZAYHCKAUSQNE-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H31NO5/c1-21(2)26-18-17(23)14-22(20(24)19(18)27-21)12-8-3-4-9-13-25-15-16-10-6-5-7-11-16/h5-7,10-11,17-19,23H,3-4,8-9,12-15H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?
(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one has a molecular weight of 377.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 163263290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).