[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate

C42H55NO8 — CID 166758534

IUPAC[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3ccc(OC)cc3oc2=O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIInChI=1S/C42H55NO8/c1-9-10-11-12-18-40(2,3)27-22-34(36-30-24-28(44)15-17-32(30)42(6,7)51-35(36)23-27)50-39(47)41(4,5)19-13-20-43-37(45)31-21-26-14-16-29(48-8)25-33(26)49-38(31)46/h14,16,21-23,25,30,32H,9-13,15,17-20,24H2,1-8H3,(H,43,45)
InChIKeyWGTBIZUGSPJCEZ-UHFFFAOYSA-N
MW701.90 g/mol
LogP8.82
Rot. Bonds14

About [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate

[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate (PubChem CID 166758534) has the molecular formula C42H55NO8 and a molecular weight of 701.90 g/mol. Its IUPAC name is [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate.

Molecular Properties

Compound Name[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate
PubChem CID166758534
Molecular FormulaC42H55NO8
Molecular Weight701.90 g/mol
Exact Mass701.39
IUPAC Name[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3ccc(OC)cc3oc2=O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIInChI=1S/C42H55NO8/c1-9-10-11-12-18-40(2,3)27-22-34(36-30-24-28(44)15-17-32(30)42(6,7)51-35(36)23-27)50-39(47)41(4,5)19-13-20-43-37(45)31-21-26-14-16-29(48-8)25-33(26)49-38(31)46/h14,16,21-23,25,30,32H,9-13,15,17-20,24H2,1-8H3,(H,43,45)
InChIKeyWGTBIZUGSPJCEZ-UHFFFAOYSA-N
XLogP8.82
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate
CID 175933715
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate
CID 160860012
(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
CID 118620187
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
CID 156733801
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 19182001
methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
CID 153371167
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197

Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate?
The IUPAC name of [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate (CID 166758534) is [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate.
What is the SMILES notation for [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate?
The canonical SMILES for [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate is CCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3ccc(OC)cc3oc2=O)c2c(c1)OC(C)(C)C1CCC(=O)CC21.
What is the InChIKey of [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate?
The InChIKey is WGTBIZUGSPJCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO8/c1-9-10-11-12-18-40(2,3)27-22-34(36-30-24-28(44)15-17-32(30)42(6,7)51-35(36)23-27)50-39(47)41(4,5)19-13-20-43-37(45)31-21-26-14-16-29(48-8)25-33(26)49-38(31)46/h14,16,21-23,25,30,32H,9-13,15,17-20,24H2,1-8H3,(H,43,45).
What are the key properties of [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate?
[6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate has a molecular weight of 701.90 g/mol, XLogP of 8.82, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 5-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-2,2-dimethylpentanoate is sourced from PubChem (CID 166758534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).