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

C9H17NO3 — CID 11622468

IUPAC(3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESC[C@@H]1NC[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H17NO3/c1-5-7-8(6(11)4-10-5)13-9(2,3)12-7/h5-8,10-11H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1
InChIKeyFFXXJTWOLUDTGD-OSMVPFSASA-N
MW187.24 g/mol
LogP-0.14
Rot. Bonds

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

(3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 11622468) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID11622468
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESC[C@@H]1NC[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H17NO3/c1-5-7-8(6(11)4-10-5)13-9(2,3)12-7/h5-8,10-11H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1
InChIKeyFFXXJTWOLUDTGD-OSMVPFSASA-N
XLogP-0.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,7R,7aS)-2,2,4-trimethyl-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 (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 11622468) is (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is C[C@@H]1NC[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is FFXXJTWOLUDTGD-OSMVPFSASA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7-8(6(11)4-10-5)13-9(2,3)12-7/h5-8,10-11H,4H2,1-3H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 187.24 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 11622468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).