tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate

C30H30O6 — CID 100966328

IUPACtert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccccc2c(-c2c(O)c(C(=O)OC(C)(C)C)cc3ccccc23)c1O
InChIInChI=1S/C30H30O6/c1-29(2,3)35-27(33)21-15-17-11-7-9-13-19(17)23(25(21)31)24-20-14-10-8-12-18(20)16-22(26(24)32)28(34)36-30(4,5)6/h7-16,31-32H,1-6H3
InChIKeyJDOXJPKNQLHVDP-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.98
Rot. Bonds3

About tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate

tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate (PubChem CID 100966328) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
PubChem CID100966328
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Nametert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccccc2c(-c2c(O)c(C(=O)OC(C)(C)C)cc3ccccc23)c1O
InChIInChI=1S/C30H30O6/c1-29(2,3)35-27(33)21-15-17-11-7-9-13-19(17)23(25(21)31)24-20-14-10-8-12-18(20)16-22(26(24)32)28(34)36-30(4,5)6/h7-16,31-32H,1-6H3
InChIKeyJDOXJPKNQLHVDP-UHFFFAOYSA-N
XLogP6.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
CID 71111006
CID 71111006
ethane;3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylic acid
CID 160574931
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate (CID 100966328) is tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccccc2c(-c2c(O)c(C(=O)OC(C)(C)C)cc3ccccc23)c1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate?
The InChIKey is JDOXJPKNQLHVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-29(2,3)35-27(33)21-15-17-11-7-9-13-19(17)23(25(21)31)24-20-14-10-8-12-18(20)16-22(26(24)32)28(34)36-30(4,5)6/h7-16,31-32H,1-6H3.
What are the key properties of tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate?
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate has a molecular weight of 486.56 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 100966328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).