3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C35H41NO7 — CID 142960399

IUPAC3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(O)c2c1Cc1c(ccc(C)c1OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1)C2(C)C
InChIInChI=1S/C35H41NO7/c1-20-15-16-24-22(19-23-26(40-9)18-17-25(37)27(23)34(24,5)6)29(20)41-31(38)30-28(21-13-11-10-12-14-21)36(35(7,8)42-30)32(39)43-33(2,3)4/h10-18,28,30,37H,19H2,1-9H3/t28-,30+/m0/s1
InChIKeyDQVPDDBUBMBRCB-MFMCTBQISA-N
MW587.71 g/mol
LogP6.96
Rot. Bonds4

About 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 142960399) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID142960399
Molecular FormulaC35H41NO7
Molecular Weight587.71 g/mol
Exact Mass587.29
IUPAC Name3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOc1ccc(O)c2c1Cc1c(ccc(C)c1OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1)C2(C)C
InChIInChI=1S/C35H41NO7/c1-20-15-16-24-22(19-23-26(40-9)18-17-25(37)27(23)34(24,5)6)29(20)41-31(38)30-28(21-13-11-10-12-14-21)36(35(7,8)42-30)32(39)43-33(2,3)4/h10-18,28,30,37H,19H2,1-9H3/t28-,30+/m0/s1
InChIKeyDQVPDDBUBMBRCB-MFMCTBQISA-N
XLogP6.96
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54520838
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
CID 71534303
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 142960399) is 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is COc1ccc(O)c2c1Cc1c(ccc(C)c1OC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1)C2(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is DQVPDDBUBMBRCB-MFMCTBQISA-N. The full InChI is InChI=1S/C35H41NO7/c1-20-15-16-24-22(19-23-26(40-9)18-17-25(37)27(23)34(24,5)6)29(20)41-31(38)30-28(21-13-11-10-12-14-21)36(35(7,8)42-30)32(39)43-33(2,3)4/h10-18,28,30,37H,19H2,1-9H3/t28-,30+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 587.71 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 142960399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).