(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione

C16H16O9 — CID 139585152

IUPAC(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C13OC1(C2=O)C(O)[C@H](O)[C@](C)(O)C3O
InChIInChI=1S/C16H16O9/c1-14(23)11(20)12(21)15-10(19)8-6(3-5(24-2)4-7(8)17)9(18)16(15,25-15)13(14)22/h3-4,11-13,17,20-23H,1-2H3/t11-,12?,13?,14-,15?,16?/m0/s1
InChIKeyIGQRNPSFVHAGKN-JTMMYVGMSA-N
MW352.30 g/mol
LogP-1.87
Rot. Bonds1

About (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione

(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione (PubChem CID 139585152) has the molecular formula C16H16O9 and a molecular weight of 352.30 g/mol. Its IUPAC name is (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione.

Molecular Properties

Compound Name(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
PubChem CID139585152
Molecular FormulaC16H16O9
Molecular Weight352.30 g/mol
Exact Mass352.08
IUPAC Name(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C13OC1(C2=O)C(O)[C@H](O)[C@](C)(O)C3O
InChIInChI=1S/C16H16O9/c1-14(23)11(20)12(21)15-10(19)8-6(3-5(24-2)4-7(8)17)9(18)16(15,25-15)13(14)22/h3-4,11-13,17,20-23H,1-2H3/t11-,12?,13?,14-,15?,16?/m0/s1
InChIKeyIGQRNPSFVHAGKN-JTMMYVGMSA-N
XLogP-1.87
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione with MolForge

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Related Compounds

(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
(1R,10R,13R)-4,13-dihydroxy-6-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-triene-2,9-dione
CID 177453686
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
CID 57380591
2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide
CID 162897373
(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 157130895
7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 163145670
(1R,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 158690560
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001

Frequently Asked Questions

What is the IUPAC name of (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The IUPAC name of (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione (CID 139585152) is (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione.
What is the SMILES notation for (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The canonical SMILES for (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione is COc1cc(O)c2c(c1)C(=O)C13OC1(C2=O)C(O)[C@H](O)[C@](C)(O)C3O.
What is the InChIKey of (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The InChIKey is IGQRNPSFVHAGKN-JTMMYVGMSA-N. The full InChI is InChI=1S/C16H16O9/c1-14(23)11(20)12(21)15-10(19)8-6(3-5(24-2)4-7(8)17)9(18)16(15,25-15)13(14)22/h3-4,11-13,17,20-23H,1-2H3/t11-,12?,13?,14-,15?,16?/m0/s1.
What are the key properties of (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione has a molecular weight of 352.30 g/mol, XLogP of -1.87, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione is sourced from PubChem (CID 139585152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).