(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione

C19H14O6 — CID 163009553

IUPAC(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
SMILESC[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@H]2O)CCC4=O
InChIInChI=1S/C19H14O6/c1-19-10-4-2-7-8(3-5-11(7)20)12(10)15(22)17-13(19)9(6-25-17)14(21)16(23)18(19)24/h2,4,6,16,18,23-24H,3,5H2,1H3/t16-,18-,19-/m1/s1
InChIKeyZINBFGBAIFRYSH-BHIYHBOVSA-N
MW338.32 g/mol
LogP1.18
Rot. Bonds

About (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione

(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione (PubChem CID 163009553) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione.

Molecular Properties

Compound Name(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
PubChem CID163009553
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
SMILESC[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@H]2O)CCC4=O
InChIInChI=1S/C19H14O6/c1-19-10-4-2-7-8(3-5-11(7)20)12(10)15(22)17-13(19)9(6-25-17)14(21)16(23)18(19)24/h2,4,6,16,18,23-24H,3,5H2,1H3/t16-,18-,19-/m1/s1
InChIKeyZINBFGBAIFRYSH-BHIYHBOVSA-N
XLogP1.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione with MolForge

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Related Compounds

11,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,16-dione
CID 123832977
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(1S,5S,8R)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-12,17-dione
CID 162943331
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812
(2R)-2-(hydroxymethyl)-1,2,7,8-tetrahydrocyclopenta[e][1]benzofuran-6-one
CID 102365690
5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one
CID 135017168
(1S,8R)-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,12-dione
CID 162842294
N,N-dimethyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 69203390
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
2-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-6,7-dihydrocyclopenta[b]pyridin-5-one
CID 121379059

Frequently Asked Questions

What is the IUPAC name of (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione?
The IUPAC name of (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione (CID 163009553) is (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione.
What is the SMILES notation for (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione?
The canonical SMILES for (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione is C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@H]2O)CCC4=O.
What is the InChIKey of (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione?
The InChIKey is ZINBFGBAIFRYSH-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H14O6/c1-19-10-4-2-7-8(3-5-11(7)20)12(10)15(22)17-13(19)9(6-25-17)14(21)16(23)18(19)24/h2,4,6,16,18,23-24H,3,5H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione?
(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione has a molecular weight of 338.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione is sourced from PubChem (CID 163009553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).