(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C21H31NO6 — CID 11025630

IUPAC(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](CCC3OCCO3)N([C@H](CO)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H31NO6/c1-21(2)27-17-12-22(16(13-23)14-6-4-3-5-7-14)15(19(24)20(17)28-21)8-9-18-25-10-11-26-18/h3-7,15-20,23-24H,8-13H2,1-2H3/t15-,16+,17-,19-,20-/m0/s1
InChIKeyVRBMIQHXQNALIU-VYMYIBDJSA-N
MW393.48 g/mol
LogP1.44
Rot. Bonds6

About (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 11025630) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID11025630
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](CCC3OCCO3)N([C@H](CO)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H31NO6/c1-21(2)27-17-12-22(16(13-23)14-6-4-3-5-7-14)15(19(24)20(17)28-21)8-9-18-25-10-11-26-18/h3-7,15-20,23-24H,8-13H2,1-2H3/t15-,16+,17-,19-,20-/m0/s1
InChIKeyVRBMIQHXQNALIU-VYMYIBDJSA-N
XLogP1.44
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[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,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 11025630) is (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@@H]2[C@@H](O)[C@H](CCC3OCCO3)N([C@H](CO)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is VRBMIQHXQNALIU-VYMYIBDJSA-N. The full InChI is InChI=1S/C21H31NO6/c1-21(2)27-17-12-22(16(13-23)14-6-4-3-5-7-14)15(19(24)20(17)28-21)8-9-18-25-10-11-26-18/h3-7,15-20,23-24H,8-13H2,1-2H3/t15-,16+,17-,19-,20-/m0/s1.
What are the key properties of (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 393.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 11025630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).