methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate

C17H18O6 — CID 974168

IUPACmethyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate
SMILESCOC(=O)COc1c(OC)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O6/c1-20-13-8-7-11-10-5-3-4-6-12(10)17(19)23-15(11)16(13)22-9-14(18)21-2/h7-8H,3-6,9H2,1-2H3
InChIKeyPRTSMIWBZOWOQU-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate

methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate (PubChem CID 974168) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate
PubChem CID974168
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namemethyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate
SMILESCOC(=O)COc1c(OC)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O6/c1-20-13-8-7-11-10-5-3-4-6-12(10)17(19)23-15(11)16(13)22-9-14(18)21-2/h7-8H,3-6,9H2,1-2H3
InChIKeyPRTSMIWBZOWOQU-UHFFFAOYSA-N
XLogP2.23
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate with MolForge

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Related Compounds

(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid
CID 7346200
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
CID 7346201
4-[(2-fluorophenyl)methoxy]-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1242670
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
1-methoxy-7,8,9,10-tetrahydronaphtho[1,2-c]isochromen-6-one
CID 14240621
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
CID 40545307
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
N-(3-methoxyphenyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 1079178
N-[(6-methoxy-3-pyridinyl)methyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171915363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate?
The IUPAC name of methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate (CID 974168) is methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate is COC(=O)COc1c(OC)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate?
The InChIKey is PRTSMIWBZOWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-20-13-8-7-11-10-5-3-4-6-12(10)17(19)23-15(11)16(13)22-9-14(18)21-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate?
methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate has a molecular weight of 318.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate is sourced from PubChem (CID 974168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).