2-[(Z)-3-cyano-3-(4-methylphenyl)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

C42H49NO6 — CID 155547020

IUPAC2-[(Z)-3-cyano-3-(4-methylphenyl)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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOC(=O)/C=C(\C#N)c4ccc(C)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C42H49NO6/c1-26-8-10-28(11-9-26)29(25-43)22-35(45)48-20-21-49-37(47)39(4)15-14-38(3)16-18-41(6)33-13-12-30-27(2)36(46)32(44)23-31(30)40(33,5)17-19-42(41,7)34(38)24-39/h8-13,22-23,34,46H,14-21,24H2,1-7H3/b29-22+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyFHJORKYZMVPJRP-CQMVAVQPSA-N
MW663.86 g/mol
LogP8.62
Rot. Bonds6

About 2-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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 155547020) has the molecular formula C42H49NO6 and a molecular weight of 663.86 g/mol. Its IUPAC name is 2-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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 CID155547020
Molecular FormulaC42H49NO6
Molecular Weight663.86 g/mol
Exact Mass663.36
IUPAC Name2-[(Z)-3-cyano-3-(4-methylphenyl)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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOC(=O)/C=C(\C#N)c4ccc(C)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C42H49NO6/c1-26-8-10-28(11-9-26)29(25-43)22-35(45)48-20-21-49-37(47)39(4)15-14-38(3)16-18-41(6)33-13-12-30-27(2)36(46)32(44)23-31(30)40(33,5)17-19-42(41,7)34(38)24-39/h8-13,22-23,34,46H,14-21,24H2,1-7H3/b29-22+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyFHJORKYZMVPJRP-CQMVAVQPSA-N
XLogP8.62
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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 155547020) is 2-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOC(=O)/C=C(\C#N)c4ccc(C)cc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of 2-[(Z)-3-cyano-3-(4-methylphenyl)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 FHJORKYZMVPJRP-CQMVAVQPSA-N. The full InChI is InChI=1S/C42H49NO6/c1-26-8-10-28(11-9-26)29(25-43)22-35(45)48-20-21-49-37(47)39(4)15-14-38(3)16-18-41(6)33-13-12-30-27(2)36(46)32(44)23-31(30)40(33,5)17-19-42(41,7)34(38)24-39/h8-13,22-23,34,46H,14-21,24H2,1-7H3/b29-22+/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of 2-[(Z)-3-cyano-3-(4-methylphenyl)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-[(Z)-3-cyano-3-(4-methylphenyl)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 663.86 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-cyano-3-(4-methylphenyl)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 155547020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).