(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile

C31H41NO2 — CID 146609981

IUPAC(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
SMILESCCOC1=C(C)C2=CC=C3C4(C)CC[C@@]5(C)CC[C@@](C)(C#N)C[C@H]5[C@]4(C)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C31H41NO2/c1-8-34-26-20(2)21-9-10-24-29(5,22(21)17-23(26)33)14-16-31(7)25-18-27(3,19-32)11-12-28(25,4)13-15-30(24,31)6/h9-10,17,25H,8,11-16,18H2,1-7H3/t25-,27-,28-,29+,30?,31+/m1/s1
InChIKeyKHEAYPTZBBWHFF-SDIDFGHPSA-N
MW459.67 g/mol
LogP7.62
Rot. Bonds2

About (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile

(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile (PubChem CID 146609981) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
PubChem CID146609981
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
SMILESCCOC1=C(C)C2=CC=C3C4(C)CC[C@@]5(C)CC[C@@](C)(C#N)C[C@H]5[C@]4(C)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C31H41NO2/c1-8-34-26-20(2)21-9-10-24-29(5,22(21)17-23(26)33)14-16-31(7)25-18-27(3,19-32)11-12-28(25,4)13-15-30(24,31)6/h9-10,17,25H,8,11-16,18H2,1-7H3/t25-,27-,28-,29+,30?,31+/m1/s1
InChIKeyKHEAYPTZBBWHFF-SDIDFGHPSA-N
XLogP7.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
CID 129067331
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-phenylmethoxy-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145300928
[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
CID 118404334
(6aS,6bS,8aS,11R,12aR,14aR)-11-(1-aminoethenyl)-4,6a,6b,8a,11,14a-hexamethyl-3-(3-methylbut-2-enoxy)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 129067607
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 24996118
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206
(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-3-propan-2-yloxy-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[(4-methylpiperazin-1-yl)methyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 157381576
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The IUPAC name of (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile (CID 146609981) is (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile.
What is the SMILES notation for (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The canonical SMILES for (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile is CCOC1=C(C)C2=CC=C3C4(C)CC[C@@]5(C)CC[C@@](C)(C#N)C[C@H]5[C@]4(C)CC[C@@]3(C)C2=CC1=O.
What is the InChIKey of (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
The InChIKey is KHEAYPTZBBWHFF-SDIDFGHPSA-N. The full InChI is InChI=1S/C31H41NO2/c1-8-34-26-20(2)21-9-10-24-29(5,22(21)17-23(26)33)14-16-31(7)25-18-27(3,19-32)11-12-28(25,4)13-15-30(24,31)6/h9-10,17,25H,8,11-16,18H2,1-7H3/t25-,27-,28-,29+,30?,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile?
(2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile has a molecular weight of 459.67 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,14aS,14bR)-10-ethoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile is sourced from PubChem (CID 146609981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).