2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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

C42H49NO7 — CID 155545072

IUPAC2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1
InChIInChI=1S/C42H49NO7/c1-26-30-12-13-33-40(4,31(30)23-32(44)35(26)45)17-19-42(6)34-24-39(3,15-14-38(34,2)16-18-41(33,42)5)37(47)50-21-20-49-36(46)28(25-43)22-27-8-10-29(48-7)11-9-27/h8-13,22-23,34,45H,14-21,24H2,1-7H3/b28-22+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyNICQMVIHPBCYSL-PYZHFFOYSA-N
MW679.85 g/mol
LogP8.32
Rot. Bonds7

About 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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

2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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 (PubChem CID 155545072) has the molecular formula C42H49NO7 and a molecular weight of 679.85 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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
PubChem CID155545072
Molecular FormulaC42H49NO7
Molecular Weight679.85 g/mol
Exact Mass679.35
IUPAC Name2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1
InChIInChI=1S/C42H49NO7/c1-26-30-12-13-33-40(4,31(30)23-32(44)35(26)45)17-19-42(6)34-24-39(3,15-14-38(34,2)16-18-41(33,42)5)37(47)50-21-20-49-36(46)28(25-43)22-27-8-10-29(48-7)11-9-27/h8-13,22-23,34,45H,14-21,24H2,1-7H3/b28-22+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyNICQMVIHPBCYSL-PYZHFFOYSA-N
XLogP8.32
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) (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 59428287
3-[3-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (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 155553978
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
(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
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
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
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl (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 155551527
(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-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
(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-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 171356302
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[[1-hydroxyethyl(methyl)amino]methyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146610449

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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?
The IUPAC name of 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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 155545072) is 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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.
What is the SMILES notation for 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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?
The canonical SMILES for 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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 is COc1ccc(/C=C(\C#N)C(=O)OCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1.
What is the InChIKey of 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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?
The InChIKey is NICQMVIHPBCYSL-PYZHFFOYSA-N. The full InChI is InChI=1S/C42H49NO7/c1-26-30-12-13-33-40(4,31(30)23-32(44)35(26)45)17-19-42(6)34-24-39(3,15-14-38(34,2)16-18-41(33,42)5)37(47)50-21-20-49-36(46)28(25-43)22-27-8-10-29(48-7)11-9-27/h8-13,22-23,34,45H,14-21,24H2,1-7H3/b28-22+/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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?
2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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 has a molecular weight of 679.85 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (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 is sourced from PubChem (CID 155545072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).