(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione

C32H36O10 — CID 163022171

IUPAC(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
SMILESC[C@@H]1CC[C@H]([C@H]2CCC[C@@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)C2)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C32H36O10/c1-17-4-3-5-20(12-26(36)32-22(14-29(39)41-17)11-24(34)16-28(32)38)19-7-6-18(2)42-30(40)13-21-10-23(33)15-27(37)31(21)25(35)9-8-19/h8-11,15-20,33-34,37-38H,3-7,12-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyNNEMFKQKTOXIDH-ZRNYENFQSA-N
MW580.63 g/mol
LogP4.68
Rot. Bonds1

About (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione

(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione (PubChem CID 163022171) has the molecular formula C32H36O10 and a molecular weight of 580.63 g/mol. Its IUPAC name is (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione.

Molecular Properties

Compound Name(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
PubChem CID163022171
Molecular FormulaC32H36O10
Molecular Weight580.63 g/mol
Exact Mass580.23
IUPAC Name(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
SMILESC[C@@H]1CC[C@H]([C@H]2CCC[C@@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)C2)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C32H36O10/c1-17-4-3-5-20(12-26(36)32-22(14-29(39)41-17)11-24(34)16-28(32)38)19-7-6-18(2)42-30(40)13-21-10-23(33)15-27(37)31(21)25(35)9-8-19/h8-11,15-20,33-34,37-38H,3-7,12-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyNNEMFKQKTOXIDH-ZRNYENFQSA-N
XLogP4.68
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The IUPAC name of (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione (CID 163022171) is (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione.
What is the SMILES notation for (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The canonical SMILES for (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione is C[C@@H]1CC[C@H]([C@H]2CCC[C@@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)C2)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1.
What is the InChIKey of (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The InChIKey is NNEMFKQKTOXIDH-ZRNYENFQSA-N. The full InChI is InChI=1S/C32H36O10/c1-17-4-3-5-20(12-26(36)32-22(14-29(39)41-17)11-24(34)16-28(32)38)19-7-6-18(2)42-30(40)13-21-10-23(33)15-27(37)31(21)25(35)9-8-19/h8-11,15-20,33-34,37-38H,3-7,12-14H2,1-2H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
(5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione has a molecular weight of 580.63 g/mol, XLogP of 4.68, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-[(5R,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione is sourced from PubChem (CID 163022171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).