[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate

C30H26O12 — CID 87882329

IUPAC[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate
SMILESO=C(OC(=O)C1CCCO1)c1cc(OC(=O)C2CCOC2)c2c(c1)C(=O)c1cccc(OC(=O)C3CCOC3)c1C2=O
InChIInChI=1S/C30H26O12/c31-25-18-3-1-4-20(40-27(33)15-6-9-37-13-15)23(18)26(32)24-19(25)11-17(29(35)42-30(36)21-5-2-8-39-21)12-22(24)41-28(34)16-7-10-38-14-16/h1,3-4,11-12,15-16,21H,2,5-10,13-14H2
InChIKeyHWYDDBLTUNTNOC-UHFFFAOYSA-N
MW578.53 g/mol
LogP2.21
Rot. Bonds6

About [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate

[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate (PubChem CID 87882329) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate
PubChem CID87882329
Molecular FormulaC30H26O12
Molecular Weight578.53 g/mol
Exact Mass578.14
IUPAC Name[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate
SMILESO=C(OC(=O)C1CCCO1)c1cc(OC(=O)C2CCOC2)c2c(c1)C(=O)c1cccc(OC(=O)C3CCOC3)c1C2=O
InChIInChI=1S/C30H26O12/c31-25-18-3-1-4-20(40-27(33)15-6-9-37-13-15)23(18)26(32)24-19(25)11-17(29(35)42-30(36)21-5-2-8-39-21)12-22(24)41-28(34)16-7-10-38-14-16/h1,3-4,11-12,15-16,21H,2,5-10,13-14H2
InChIKeyHWYDDBLTUNTNOC-UHFFFAOYSA-N
XLogP2.21
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate with MolForge

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Related Compounds

cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
CID 174440245
4,5-bis(oxane-4-carbonyloxy)-9,10-dioxo-1,2-dihydroanthracene-2-carboxylic acid
CID 68585337
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 90207021
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
(1-bromonaphthalen-2-yl) (2R)-oxolane-2-carboxylate
CID 2551276
(1-bromonaphthalen-2-yl) oxolane-2-carboxylate
CID 4876527
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione
CID 11047238
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181

Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate?
The IUPAC name of [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate (CID 87882329) is [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate.
What is the SMILES notation for [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate?
The canonical SMILES for [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate is O=C(OC(=O)C1CCCO1)c1cc(OC(=O)C2CCOC2)c2c(c1)C(=O)c1cccc(OC(=O)C3CCOC3)c1C2=O.
What is the InChIKey of [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate?
The InChIKey is HWYDDBLTUNTNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O12/c31-25-18-3-1-4-20(40-27(33)15-6-9-37-13-15)23(18)26(32)24-19(25)11-17(29(35)42-30(36)21-5-2-8-39-21)12-22(24)41-28(34)16-7-10-38-14-16/h1,3-4,11-12,15-16,21H,2,5-10,13-14H2.
What are the key properties of [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate?
[9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate has a molecular weight of 578.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-4,5-bis(oxolane-3-carbonyloxy)anthracene-2-carbonyl] oxolane-2-carboxylate is sourced from PubChem (CID 87882329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).