2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile

C23H29NO3 — CID 67909345

IUPAC2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile
SMILESN#CCOc1cccc2c1[C@H]1C[C@@H](O)[C@H](/C=C\C(O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C23H29NO3/c24-11-12-27-22-8-4-7-16-13-18-17(21(26)14-19(18)23(16)22)9-10-20(25)15-5-2-1-3-6-15/h4,7-10,15,17-21,25-26H,1-3,5-6,12-14H2/b10-9-/t17-,18-,19+,20?,21-/m1/s1
InChIKeyINQUAFUHYNJTJO-VVYDUGGFSA-N
MW367.49 g/mol
LogP3.72
Rot. Bonds5

About 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile

2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile (PubChem CID 67909345) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile
PubChem CID67909345
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile
SMILESN#CCOc1cccc2c1[C@H]1C[C@@H](O)[C@H](/C=C\C(O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C23H29NO3/c24-11-12-27-22-8-4-7-16-13-18-17(21(26)14-19(18)23(16)22)9-10-20(25)15-5-2-1-3-6-15/h4,7-10,15,17-21,25-26H,1-3,5-6,12-14H2/b10-9-/t17-,18-,19+,20?,21-/m1/s1
InChIKeyINQUAFUHYNJTJO-VVYDUGGFSA-N
XLogP3.72
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
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-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile (CID 67909345) is 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile is N#CCOc1cccc2c1[C@H]1C[C@@H](O)[C@H](/C=C\C(O)C3CCCCC3)[C@H]1C2.
What is the InChIKey of 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile?
The InChIKey is INQUAFUHYNJTJO-VVYDUGGFSA-N. The full InChI is InChI=1S/C23H29NO3/c24-11-12-27-22-8-4-7-16-13-18-17(21(26)14-19(18)23(16)22)9-10-20(25)15-5-2-1-3-6-15/h4,7-10,15,17-21,25-26H,1-3,5-6,12-14H2/b10-9-/t17-,18-,19+,20?,21-/m1/s1.
What are the key properties of 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile?
2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile has a molecular weight of 367.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile is sourced from PubChem (CID 67909345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).