diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate

C18H22O6 — CID 124566665

IUPACdiethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
SMILESCCOC(=O)[C@H]1Cc2cccc(OC)c2C[C@@H](C(=O)OCC)C1=O
InChIInChI=1S/C18H22O6/c1-4-23-17(20)13-9-11-7-6-8-15(22-3)12(11)10-14(16(13)19)18(21)24-5-2/h6-8,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyNLFFCEGOQWZIQT-UONOGXRCSA-N
MW334.37 g/mol
LogP1.72
Rot. Bonds5

About diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate

diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate (PubChem CID 124566665) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
PubChem CID124566665
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namediethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
SMILESCCOC(=O)[C@H]1Cc2cccc(OC)c2C[C@@H](C(=O)OCC)C1=O
InChIInChI=1S/C18H22O6/c1-4-23-17(20)13-9-11-7-6-8-15(22-3)12(11)10-14(16(13)19)18(21)24-5-2/h6-8,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyNLFFCEGOQWZIQT-UONOGXRCSA-N
XLogP1.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate with MolForge

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Related Compounds

methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
ethyl 8-methoxy-4-oxo-2,3-dihydro-1H-quinoline-3-carboxylate
CID 141043636
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 131530657
ethyl 4-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 131277883
1-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-N-methylmethanamine
CID 105445390
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
(2R,3S)-5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 130898771
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
CID 18988823
3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 102420215
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228

Frequently Asked Questions

What is the IUPAC name of diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate?
The IUPAC name of diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate (CID 124566665) is diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate.
What is the SMILES notation for diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate?
The canonical SMILES for diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate is CCOC(=O)[C@H]1Cc2cccc(OC)c2C[C@@H](C(=O)OCC)C1=O.
What is the InChIKey of diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate?
The InChIKey is NLFFCEGOQWZIQT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22O6/c1-4-23-17(20)13-9-11-7-6-8-15(22-3)12(11)10-14(16(13)19)18(21)24-5-2/h6-8,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate?
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate is sourced from PubChem (CID 124566665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).