3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione

C16H18O5 — CID 155978859

IUPAC3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione
SMILESCC1CCCC2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
InChIInChI=1S/C16H18O5/c1-9-3-2-4-12-8-13(18)16-10(6-15(19)20-9)5-11(17)7-14(16)21-12/h5,7,9,12,17H,2-4,6,8H2,1H3
InChIKeyAIZXVZWOWXBXEZ-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.38
Rot. Bonds

About 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione

3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione (PubChem CID 155978859) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione.

Molecular Properties

Compound Name3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione
PubChem CID155978859
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione
SMILESCC1CCCC2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
InChIInChI=1S/C16H18O5/c1-9-3-2-4-12-8-13(18)16-10(6-15(19)20-9)5-11(17)7-14(16)21-12/h5,7,9,12,17H,2-4,6,8H2,1H3
InChIKeyAIZXVZWOWXBXEZ-UHFFFAOYSA-N
XLogP2.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,15-dihydroxy-9-methyl-8,19-dioxatricyclo[13.3.1.05,18]nonadeca-1,3,5(18),13-tetraene-7,17-dione
CID 74396923
(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
(3R,5S,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
CID 14314905
methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
CID 102231640
methyl (2S)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
CID 72945489
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione
CID 72833781
(5S)-15-hydroxy-5-methyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 162999158
(2R,4R,12S)-8,16,18-trihydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-6,7,14-trione
CID 91238537
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
16-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 22298269
5,7-dihydroxy-2-methyl-2,3-dihydrochromen-4-one;phenol
CID 162376835
(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
CID 156581560

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione?
The IUPAC name of 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione (CID 155978859) is 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione.
What is the SMILES notation for 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione?
The canonical SMILES for 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione is CC1CCCC2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1.
What is the InChIKey of 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione?
The InChIKey is AIZXVZWOWXBXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9-3-2-4-12-8-13(18)16-10(6-15(19)20-9)5-11(17)7-14(16)21-12/h5,7,9,12,17H,2-4,6,8H2,1H3.
What are the key properties of 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione?
3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione has a molecular weight of 290.31 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-methyl-8,17-dioxatricyclo[11.3.1.05,16]heptadeca-1,3,5(16)-triene-7,15-dione is sourced from PubChem (CID 155978859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).