dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate

C24H22O10 — CID 54704740

IUPACdimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
SMILESCOC(=O)C=C(O)C(Cc1cc(OC)c2c(c1O)C(=O)c1c(OC)cccc1C2=O)C(=O)OC
InChIInChI=1S/C24H22O10/c1-31-15-7-5-6-12-18(15)23(29)20-19(22(12)28)16(32-2)9-11(21(20)27)8-13(24(30)34-4)14(25)10-17(26)33-3/h5-7,9-10,13,25,27H,8H2,1-4H3
InChIKeyXSSKVTKUWCPRHK-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.13
Rot. Bonds7

About dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate

dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate (PubChem CID 54704740) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
PubChem CID54704740
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Namedimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
SMILESCOC(=O)C=C(O)C(Cc1cc(OC)c2c(c1O)C(=O)c1c(OC)cccc1C2=O)C(=O)OC
InChIInChI=1S/C24H22O10/c1-31-15-7-5-6-12-18(15)23(29)20-19(22(12)28)16(32-2)9-11(21(20)27)8-13(24(30)34-4)14(25)10-17(26)33-3/h5-7,9-10,13,25,27H,8H2,1-4H3
InChIKeyXSSKVTKUWCPRHK-UHFFFAOYSA-N
XLogP2.13
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
CID 54708174
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
CID 23349622
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
1,5-dimethoxyfluoren-9-one
CID 19594782
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 95931045

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate?
The IUPAC name of dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate (CID 54704740) is dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate.
What is the SMILES notation for dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate?
The canonical SMILES for dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate is COC(=O)C=C(O)C(Cc1cc(OC)c2c(c1O)C(=O)c1c(OC)cccc1C2=O)C(=O)OC.
What is the InChIKey of dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate?
The InChIKey is XSSKVTKUWCPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O10/c1-31-15-7-5-6-12-18(15)23(29)20-19(22(12)28)16(32-2)9-11(21(20)27)8-13(24(30)34-4)14(25)10-17(26)33-3/h5-7,9-10,13,25,27H,8H2,1-4H3.
What are the key properties of dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate?
dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate has a molecular weight of 470.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate is sourced from PubChem (CID 54704740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).