(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol

C9H17NO4 — CID 131076780

IUPAC(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN[C@@H]2CO
InChIInChI=1S/C9H17NO4/c1-9(2)13-7-5(4-11)10-3-6(12)8(7)14-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyKVGDVIZWSSLLDW-VGRMVHKJSA-N
MW203.24 g/mol
LogP-1.17
Rot. Bonds1

About (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 131076780) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID131076780
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN[C@@H]2CO
InChIInChI=1S/C9H17NO4/c1-9(2)13-7-5(4-11)10-3-6(12)8(7)14-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyKVGDVIZWSSLLDW-VGRMVHKJSA-N
XLogP-1.17
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 131076780) is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN[C@@H]2CO.
What is the InChIKey of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is KVGDVIZWSSLLDW-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2)13-7-5(4-11)10-3-6(12)8(7)14-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 203.24 g/mol, XLogP of -1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 131076780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).