(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile

C19H22N2O2 — CID 58802205

IUPAC(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@@]3(C#N)CCC(=O)C=C3[C@@]2(C)C1
InChIInChI=1S/C19H22N2O2/c1-17(2)14-6-8-19(11-20)7-5-12(22)9-15(19)18(14,3)10-13(21-4)16(17)23/h9,14,23H,5-8,10H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyHLCWXLKVQFMWQG-ZOCIIQOWSA-N
MW310.40 g/mol
LogP4.32
Rot. Bonds

About (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile

(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile (PubChem CID 58802205) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
PubChem CID58802205
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@@]3(C#N)CCC(=O)C=C3[C@@]2(C)C1
InChIInChI=1S/C19H22N2O2/c1-17(2)14-6-8-19(11-20)7-5-12(22)9-15(19)18(14,3)10-13(21-4)16(17)23/h9,14,23H,5-8,10H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyHLCWXLKVQFMWQG-ZOCIIQOWSA-N
XLogP4.32
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile with MolForge

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Related Compounds

(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
CID 171454283
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 59214803
(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 163710379
tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
CID 171454374
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791510
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802154
3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
CID 70306524
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile?
The IUPAC name of (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile (CID 58802205) is (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile.
What is the SMILES notation for (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile?
The canonical SMILES for (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@@]3(C#N)CCC(=O)C=C3[C@@]2(C)C1.
What is the InChIKey of (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile?
The InChIKey is HLCWXLKVQFMWQG-ZOCIIQOWSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-17(2)14-6-8-19(11-20)7-5-12(22)9-15(19)18(14,3)10-13(21-4)16(17)23/h9,14,23H,5-8,10H2,1-3H3/t14-,18-,19+/m0/s1.
What are the key properties of (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile?
(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile is sourced from PubChem (CID 58802205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).