2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile

C20H33NO3 — CID 70513317

IUPAC2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC#N)CC[C@H]1O2
InChIInChI=1S/C20H33NO3/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,22H,5-6,8-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeySGDGMUWZAHTGEC-ZCFHBRKKSA-N
MW335.49 g/mol
LogP4.13
Rot. Bonds8

About 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile

2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile (PubChem CID 70513317) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile
PubChem CID70513317
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC#N)CC[C@H]1O2
InChIInChI=1S/C20H33NO3/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,22H,5-6,8-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeySGDGMUWZAHTGEC-ZCFHBRKKSA-N
XLogP4.13
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile (CID 70513317) is 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile is CC(C)=CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC#N)CC[C@H]1O2.
What is the InChIKey of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile?
The InChIKey is SGDGMUWZAHTGEC-ZCFHBRKKSA-N. The full InChI is InChI=1S/C20H33NO3/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,22H,5-6,8-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1.
What are the key properties of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile?
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile has a molecular weight of 335.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetonitrile is sourced from PubChem (CID 70513317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).