tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate

C29H33NO10 — CID 139223896

IUPACtetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(NC(C)(C)C)=c2c(oc3ccc(C(C)C)cc3c2=O)=C1C(=O)OC
InChIInChI=1S/C29H33NO10/c1-13(2)14-10-11-16-15(12-14)23(31)21-22(30-29(3,4)5)19(27(34)38-8)17(25(32)36-6)18(26(33)37-7)20(24(21)40-16)28(35)39-9/h10-13,19,30H,1-9H3
InChIKeySRDWUKSTBOYFGP-UHFFFAOYSA-N
MW555.58 g/mol
LogP1.18
Rot. Bonds6

About tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate

tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate (PubChem CID 139223896) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate
PubChem CID139223896
Molecular FormulaC29H33NO10
Molecular Weight555.58 g/mol
Exact Mass555.21
IUPAC Nametetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(NC(C)(C)C)=c2c(oc3ccc(C(C)C)cc3c2=O)=C1C(=O)OC
InChIInChI=1S/C29H33NO10/c1-13(2)14-10-11-16-15(12-14)23(31)21-22(30-29(3,4)5)19(27(34)38-8)17(25(32)36-6)18(26(33)37-7)20(24(21)40-16)28(35)39-9/h10-13,19,30H,1-9H3
InChIKeySRDWUKSTBOYFGP-UHFFFAOYSA-N
XLogP1.18
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate?
The IUPAC name of tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate (CID 139223896) is tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate.
What is the SMILES notation for tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate?
The canonical SMILES for tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(NC(C)(C)C)=c2c(oc3ccc(C(C)C)cc3c2=O)=C1C(=O)OC.
What is the InChIKey of tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate?
The InChIKey is SRDWUKSTBOYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO10/c1-13(2)14-10-11-16-15(12-14)23(31)21-22(30-29(3,4)5)19(27(34)38-8)17(25(32)36-6)18(26(33)37-7)20(24(21)40-16)28(35)39-9/h10-13,19,30H,1-9H3.
What are the key properties of tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate?
tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate has a molecular weight of 555.58 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 10-(tert-butylamino)-11-oxo-2-propan-2-yl-9H-cyclohepta[b]chromene-6,7,8,9-tetracarboxylate is sourced from PubChem (CID 139223896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).