(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile

C21H17NO2 — CID 10543356

IUPAC(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
SMILESN#C[C@]12c3ccccc3-c3ccccc3[C@H]1C1C=CC(O)C(O)C12
InChIInChI=1S/C21H17NO2/c22-11-21-16-8-4-3-6-13(16)12-5-1-2-7-14(12)18(21)15-9-10-17(23)20(24)19(15)21/h1-10,15,17-20,23-24H/t15?,17?,18-,19?,20?,21-/m0/s1
InChIKeyRUHSNZKEMRITJR-DJGDVFNHSA-N
MW315.37 g/mol
LogP2.75
Rot. Bonds

About (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile

(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile (PubChem CID 10543356) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile.

Molecular Properties

Compound Name(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
PubChem CID10543356
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
SMILESN#C[C@]12c3ccccc3-c3ccccc3[C@H]1C1C=CC(O)C(O)C12
InChIInChI=1S/C21H17NO2/c22-11-21-16-8-4-3-6-13(16)12-5-1-2-7-14(12)18(21)15-9-10-17(23)20(24)19(15)21/h1-10,15,17-20,23-24H/t15?,17?,18-,19?,20?,21-/m0/s1
InChIKeyRUHSNZKEMRITJR-DJGDVFNHSA-N
XLogP2.75
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
CID 101005942
(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
CID 139197794
tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
CID 15701219
(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042104
(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042103
9,10-dihydrophenanthrene-9,10-dicarbonitrile
CID 13028861
hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile
CID 102507155
1-(2-cyclopentylphenyl)cyclopropane-1-carbonitrile
CID 117047551
[2-[10-(2-azanidylidene-1-cyanoethenyl)-9,10-dihydrophenanthren-9-yl]-2-cyanoethenylidene]azanide
CID 102121873
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid
CID 90662248
carbon monoxide;chromium;(9S,10S)-10-methyl-9H-phenanthrene-9,10-diol
CID 10959383

Frequently Asked Questions

What is the IUPAC name of (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The IUPAC name of (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile (CID 10543356) is (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile.
What is the SMILES notation for (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The canonical SMILES for (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile is N#C[C@]12c3ccccc3-c3ccccc3[C@H]1C1C=CC(O)C(O)C12.
What is the InChIKey of (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The InChIKey is RUHSNZKEMRITJR-DJGDVFNHSA-N. The full InChI is InChI=1S/C21H17NO2/c22-11-21-16-8-4-3-6-13(16)12-5-1-2-7-14(12)18(21)15-9-10-17(23)20(24)19(15)21/h1-10,15,17-20,23-24H/t15?,17?,18-,19?,20?,21-/m0/s1.
What are the key properties of (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile has a molecular weight of 315.37 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile is sourced from PubChem (CID 10543356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).