(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione

C17H14O8 — CID 139589590

IUPAC(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@@H](C)C[C@@H]1OC3=O
InChIInChI=1S/C17H14O8/c1-5-3-8-16(24-5)11-12(17(22)25-8)14(20)9-6(18)4-7(23-2)13(19)10(9)15(11)21/h4-5,8,16,20-21H,3H2,1-2H3/t5-,8-,16+/m0/s1
InChIKeyODLITKBPRSEDKS-XPVFSCPNSA-N
MW346.29 g/mol
LogP1.40
Rot. Bonds1

About (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione

(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione (PubChem CID 139589590) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione.

Molecular Properties

Compound Name(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
PubChem CID139589590
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
SMILESCOC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@@H](C)C[C@@H]1OC3=O
InChIInChI=1S/C17H14O8/c1-5-3-8-16(24-5)11-12(17(22)25-8)14(20)9-6(18)4-7(23-2)13(19)10(9)15(11)21/h4-5,8,16,20-21H,3H2,1-2H3/t5-,8-,16+/m0/s1
InChIKeyODLITKBPRSEDKS-XPVFSCPNSA-N
XLogP1.40
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione with MolForge

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Related Compounds

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CID 10495914
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
CID 162964157
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162924594
3-ethyl-5-methoxy-1-methyl-1,3-dihydro-2-benzofuran-4,7-dione
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(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
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6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
CID 71436981

Frequently Asked Questions

What is the IUPAC name of (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione?
The IUPAC name of (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione (CID 139589590) is (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione.
What is the SMILES notation for (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione?
The canonical SMILES for (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@@H](C)C[C@@H]1OC3=O.
What is the InChIKey of (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione?
The InChIKey is ODLITKBPRSEDKS-XPVFSCPNSA-N. The full InChI is InChI=1S/C17H14O8/c1-5-3-8-16(24-5)11-12(17(22)25-8)14(20)9-6(18)4-7(23-2)13(19)10(9)15(11)21/h4-5,8,16,20-21H,3H2,1-2H3/t5-,8-,16+/m0/s1.
What are the key properties of (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione?
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione has a molecular weight of 346.29 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione is sourced from PubChem (CID 139589590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).