dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

C28H30O9 — CID 177312136

IUPACdimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2ccc(Oc3ccc4c(c3)CC(C(=O)OC)C(C(=O)OC)C4)cc2CC1C(=O)OC
InChIInChI=1S/C28H30O9/c1-33-25(29)21-11-15-5-7-19(9-17(15)13-23(21)27(31)35-3)37-20-8-6-16-12-22(26(30)34-2)24(28(32)36-4)14-18(16)10-20/h5-10,21-24H,11-14H2,1-4H3
InChIKeyKIBHHRIQFPRHBP-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.83
Rot. Bonds6

About dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate

dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (PubChem CID 177312136) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
PubChem CID177312136
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Namedimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2ccc(Oc3ccc4c(c3)CC(C(=O)OC)C(C(=O)OC)C4)cc2CC1C(=O)OC
InChIInChI=1S/C28H30O9/c1-33-25(29)21-11-15-5-7-19(9-17(15)13-23(21)27(31)35-3)37-20-8-6-16-12-22(26(30)34-2)24(28(32)36-4)14-18(16)10-20/h5-10,21-24H,11-14H2,1-4H3
InChIKeyKIBHHRIQFPRHBP-UHFFFAOYSA-N
XLogP2.83
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate (CID 177312136) is dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is COC(=O)C1Cc2ccc(Oc3ccc4c(c3)CC(C(=O)OC)C(C(=O)OC)C4)cc2CC1C(=O)OC.
What is the InChIKey of dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
The InChIKey is KIBHHRIQFPRHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O9/c1-33-25(29)21-11-15-5-7-19(9-17(15)13-23(21)27(31)35-3)37-20-8-6-16-12-22(26(30)34-2)24(28(32)36-4)14-18(16)10-20/h5-10,21-24H,11-14H2,1-4H3.
What are the key properties of dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate?
dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate has a molecular weight of 510.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 177312136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).