trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C22H20O8 — CID 11361935

IUPACtrans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C1C=CC(=O)c2cc3cc(COC(=O)C4(O)C[C@@H](O)C(O)[C@H](O)C4)ccc3cc21
InChIInChI=1S/C22H20O8/c23-16-3-4-17(24)15-7-13-5-11(1-2-12(13)6-14(15)16)10-30-21(28)22(29)8-18(25)20(27)19(26)9-22/h1-7,18-20,25-27,29H,8-10H2/t18-,19-,20?,22?/m1/s1
InChIKeyMJSRKOHDPIOMOF-NDUMYTTKSA-N
MW412.39 g/mol
LogP0.43
Rot. Bonds3

About trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 11361935) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID11361935
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Nametrans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C1C=CC(=O)c2cc3cc(COC(=O)C4(O)C[C@@H](O)C(O)[C@H](O)C4)ccc3cc21
InChIInChI=1S/C22H20O8/c23-16-3-4-17(24)15-7-13-5-11(1-2-12(13)6-14(15)16)10-30-21(28)22(29)8-18(25)20(27)19(26)9-22/h1-7,18-20,25-27,29H,8-10H2/t18-,19-,20?,22?/m1/s1
InChIKeyMJSRKOHDPIOMOF-NDUMYTTKSA-N
XLogP0.43
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

6-(hydroxymethyl)anthracene-1,4-dione;propane
CID 143165069
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
CID 134536605
cis-ethyl (1R,4R)-1,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 57154777
(6-methylnaphthalen-2-yl)methyl cyclopropanecarboxylate
CID 54012844
6-methoxyanthracene-1,4-dione
CID 70804223
6-(acetyloxymethyl)naphthalene-2-carboxylic acid
CID 15589960
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
1,3,4,5-tetrahydroxy-N-naphthalen-1-ylcyclohexane-1-carboxamide
CID 86144137
anthracen-2-ylmethyl prop-2-enoate
CID 163424587

Frequently Asked Questions

What is the IUPAC name of trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 11361935) is trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is O=C1C=CC(=O)c2cc3cc(COC(=O)C4(O)C[C@@H](O)C(O)[C@H](O)C4)ccc3cc21.
What is the InChIKey of trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is MJSRKOHDPIOMOF-NDUMYTTKSA-N. The full InChI is InChI=1S/C22H20O8/c23-16-3-4-17(24)15-7-13-5-11(1-2-12(13)6-14(15)16)10-30-21(28)22(29)8-18(25)20(27)19(26)9-22/h1-7,18-20,25-27,29H,8-10H2/t18-,19-,20?,22?/m1/s1.
What are the key properties of trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11361935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).