(2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile

C15H21NO6 — CID 101018394

About (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile

(2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile (PubChem CID 101018394) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile
• PubChem CID: 101018394
• Molecular Formula: C15H21NO6
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.14
• IUPAC Name: (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile
• SMILES: CC1(C)OC[C@H]([C@H]2O/C(=C\C#N)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1
• InChI: InChI=1S/C15H21NO6/c1-14(2)18-7-9(20-14)11-10(17)13-12(8(19-11)5-6-16)21-15(3,4)22-13/h5,9-13,17H,7H2,1-4H3/b8-5-/t9-,10+,11-,12+,13-/m1/s1
• InChIKey: ALJWQVZTZITWRP-GSHVWORGSA-N
• XLogP: 0.83
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.33
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile (CID 101018394) is (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile is CC1(C)OC[C@H]([C@H]2O/C(=C\C#N)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1.

What is the InChIKey of (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile?

The InChIKey is ALJWQVZTZITWRP-GSHVWORGSA-N. The full InChI is InChI=1S/C15H21NO6/c1-14(2)18-7-9(20-14)11-10(17)13-12(8(19-11)5-6-16)21-15(3,4)22-13/h5,9-13,17H,7H2,1-4H3/b8-5-/t9-,10+,11-,12+,13-/m1/s1.

What are the key properties of (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile?

(2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile has a molecular weight of 311.33 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3aR,6S,7S,7aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 101018394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).