methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate

C28H28O9 — CID 10744228

IUPACmethyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
SMILESCOC(=O)CC1(O)Cc2c(cc3c(c2OC)C(=O)c2ccccc2C3=O)CC1C(=O)CC1(C)OCCO1
InChIInChI=1S/C28H28O9/c1-27(36-8-9-37-27)13-21(29)20-11-15-10-18-23(25(32)17-7-5-4-6-16(17)24(18)31)26(35-3)19(15)12-28(20,33)14-22(30)34-2/h4-7,10,20,33H,8-9,11-14H2,1-3H3
InChIKeyLUIGAKNMMVKUPE-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate

methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate (PubChem CID 10744228) has the molecular formula C28H28O9 and a molecular weight of 508.52 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
PubChem CID10744228
Molecular FormulaC28H28O9
Molecular Weight508.52 g/mol
Exact Mass508.17
IUPAC Namemethyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
SMILESCOC(=O)CC1(O)Cc2c(cc3c(c2OC)C(=O)c2ccccc2C3=O)CC1C(=O)CC1(C)OCCO1
InChIInChI=1S/C28H28O9/c1-27(36-8-9-37-27)13-21(29)20-11-15-10-18-23(25(32)17-7-5-4-6-16(17)24(18)31)26(35-3)19(15)12-28(20,33)14-22(30)34-2/h4-7,10,20,33H,8-9,11-14H2,1-3H3
InChIKeyLUIGAKNMMVKUPE-UHFFFAOYSA-N
XLogP2.20
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione
CID 11199784
2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10837601
9-acetyl-9-hydroxy-6,11-dimethoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 12819113
2-chloro-1,3,6,8-tetramethoxy-7-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]anthracene-9,10-dione
CID 11983715
1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
CID 10521813
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306
methyl 2-(2,4-dioxo-3,8b-dihydroindeno[1,2-b]furan-3a-yl)acetate
CID 155678104
methyl 2-(5'-methoxyspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-naphthalene]-2'-yl)acetate
CID 10108378
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5415380
9-acetyl-6,11-dimethoxy-7,8-dihydrotetracene-5,12-dione
CID 14050758
3,3-dimethyl-2,4-dihydrotetracene-1,6,11-trione
CID 13130307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The IUPAC name of methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate (CID 10744228) is methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate is COC(=O)CC1(O)Cc2c(cc3c(c2OC)C(=O)c2ccccc2C3=O)CC1C(=O)CC1(C)OCCO1.
What is the InChIKey of methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The InChIKey is LUIGAKNMMVKUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O9/c1-27(36-8-9-37-27)13-21(29)20-11-15-10-18-23(25(32)17-7-5-4-6-16(17)24(18)31)26(35-3)19(15)12-28(20,33)14-22(30)34-2/h4-7,10,20,33H,8-9,11-14H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate has a molecular weight of 508.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate is sourced from PubChem (CID 10744228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).