[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate

C25H27NO9 — CID 162892290

IUPAC[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
SMILESCOc1cc2c(c(OC)c1OC(C)=O)-c1ccc(OC)c(=O)cc1C(NC(=O)COC(C)=O)CC2
InChIInChI=1S/C25H27NO9/c1-13(27)34-12-22(30)26-18-8-6-15-10-21(32-4)24(35-14(2)28)25(33-5)23(15)16-7-9-20(31-3)19(29)11-17(16)18/h7,9-11,18H,6,8,12H2,1-5H3,(H,26,30)
InChIKeyQVBYIIBWPDINIH-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.33
Rot. Bonds7

About [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate

[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate (PubChem CID 162892290) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
PubChem CID162892290
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
SMILESCOc1cc2c(c(OC)c1OC(C)=O)-c1ccc(OC)c(=O)cc1C(NC(=O)COC(C)=O)CC2
InChIInChI=1S/C25H27NO9/c1-13(27)34-12-22(30)26-18-8-6-15-10-21(32-4)24(35-14(2)28)25(33-5)23(15)16-7-9-20(31-3)19(29)11-17(16)18/h7,9-11,18H,6,8,12H2,1-5H3,(H,26,30)
InChIKeyQVBYIIBWPDINIH-UHFFFAOYSA-N
XLogP2.33
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805

Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate (CID 162892290) is [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate is COc1cc2c(c(OC)c1OC(C)=O)-c1ccc(OC)c(=O)cc1C(NC(=O)COC(C)=O)CC2.
What is the InChIKey of [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate?
The InChIKey is QVBYIIBWPDINIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO9/c1-13(27)34-12-22(30)26-18-8-6-15-10-21(32-4)24(35-14(2)28)25(33-5)23(15)16-7-9-20(31-3)19(29)11-17(16)18/h7,9-11,18H,6,8,12H2,1-5H3,(H,26,30).
What are the key properties of [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate?
[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate has a molecular weight of 485.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate is sourced from PubChem (CID 162892290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).