2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile

C17H25NO3 — CID 10334473

IUPAC2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO)[C@H]2CC#N
InChIInChI=1S/C17H25NO3/c1-16(2)20-14-11-6-4-5-7-12(11)17(3,10-19)13(8-9-18)15(14)21-16/h13-15,19H,4-8,10H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeySWOZOGLPTIDILY-QSJFSLAZSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds2

About 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile

2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile (PubChem CID 10334473) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile
PubChem CID10334473
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO)[C@H]2CC#N
InChIInChI=1S/C17H25NO3/c1-16(2)20-14-11-6-4-5-7-12(11)17(3,10-19)13(8-9-18)15(14)21-16/h13-15,19H,4-8,10H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeySWOZOGLPTIDILY-QSJFSLAZSA-N
XLogP2.92
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile with MolForge

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Related Compounds

2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
CID 53465879
(1R,2R,6S,7S,8R)-8-(hydroxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 139057014
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
CID 58253138
(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 58635906
N,N-dibenzyl-2-[6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 22415344
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile
CID 10726667
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile?
The IUPAC name of 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile (CID 10334473) is 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile is CC1(C)O[C@@H]2[C@H](O1)C1=C(CCCC1)[C@@](C)(CO)[C@H]2CC#N.
What is the InChIKey of 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile?
The InChIKey is SWOZOGLPTIDILY-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)20-14-11-6-4-5-7-12(11)17(3,10-19)13(8-9-18)15(14)21-16/h13-15,19H,4-8,10H2,1-3H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile?
2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile has a molecular weight of 291.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile is sourced from PubChem (CID 10334473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).