prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate

C23H26ClNO3 — CID 10883878

IUPACprop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate
SMILESC=CCOC(=O)Nc1cccc2c1C=C1C(=O)[C@@](C)(C=C)[C@H](Cl)C[C@@H]1C2(C)C
InChIInChI=1S/C23H26ClNO3/c1-6-11-28-21(27)25-18-10-8-9-16-14(18)12-15-17(22(16,3)4)13-19(24)23(5,7-2)20(15)26/h6-10,12,17,19H,1-2,11,13H2,3-5H3,(H,25,27)/t17-,19+,23-/m0/s1
InChIKeyZYXFISDKZXTBTF-GWJPWWOOSA-N
MW399.92 g/mol
LogP5.48
Rot. Bonds4

About prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate

prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate (PubChem CID 10883878) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate
PubChem CID10883878
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Nameprop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate
SMILESC=CCOC(=O)Nc1cccc2c1C=C1C(=O)[C@@](C)(C=C)[C@H](Cl)C[C@@H]1C2(C)C
InChIInChI=1S/C23H26ClNO3/c1-6-11-28-21(27)25-18-10-8-9-16-14(18)12-15-17(22(16,3)4)13-19(24)23(5,7-2)20(15)26/h6-10,12,17,19H,1-2,11,13H2,3-5H3,(H,25,27)/t17-,19+,23-/m0/s1
InChIKeyZYXFISDKZXTBTF-GWJPWWOOSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate (CID 10883878) is prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate is C=CCOC(=O)Nc1cccc2c1C=C1C(=O)[C@@](C)(C=C)[C@H](Cl)C[C@@H]1C2(C)C.
What is the InChIKey of prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate?
The InChIKey is ZYXFISDKZXTBTF-GWJPWWOOSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-6-11-28-21(27)25-18-10-8-9-16-14(18)12-15-17(22(16,3)4)13-19(24)23(5,7-2)20(15)26/h6-10,12,17,19H,1-2,11,13H2,3-5H3,(H,25,27)/t17-,19+,23-/m0/s1.
What are the key properties of prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate?
prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate has a molecular weight of 399.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-oxo-6,10a-dihydro-5H-anthracen-1-yl]carbamate is sourced from PubChem (CID 10883878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).