4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione

C18H16O7 — CID 85057577

IUPAC4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
SMILESCCCC1OC2CC(=O)OC2C23OC12C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C18H16O7/c1-2-4-11-17-15(22)13-8(5-3-6-9(13)19)14(21)18(17,25-17)16-10(23-11)7-12(20)24-16/h3,5-6,10-11,16,19H,2,4,7H2,1H3
InChIKeyZWOJCPOIYCQLQX-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.16
Rot. Bonds2

About 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione

4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione (PubChem CID 85057577) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione.

Molecular Properties

Compound Name4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
PubChem CID85057577
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
SMILESCCCC1OC2CC(=O)OC2C23OC12C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C18H16O7/c1-2-4-11-17-15(22)13-8(5-3-6-9(13)19)14(21)18(17,25-17)16-10(23-11)7-12(20)24-16/h3,5-6,10-11,16,19H,2,4,7H2,1H3
InChIKeyZWOJCPOIYCQLQX-UHFFFAOYSA-N
XLogP1.16
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione with MolForge

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Related Compounds

2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 102220230
2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
CID 163061938
2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
5-hydroxy-2-(hydroxymethyl)-2-[3-(hydroxymethyl)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 163153591
(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-3-(2-hydroxyethyl)-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162812848
7,15-dihydroxy-11-propyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 20725858
(3'S,6'R,11R,15S,17R)-3',4-dihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,4',9,13-tetrone
CID 163016814
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
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 95790060

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione?
The IUPAC name of 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione (CID 85057577) is 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione.
What is the SMILES notation for 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione?
The canonical SMILES for 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione is CCCC1OC2CC(=O)OC2C23OC12C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione?
The InChIKey is ZWOJCPOIYCQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-2-4-11-17-15(22)13-8(5-3-6-9(13)19)14(21)18(17,25-17)16-10(23-11)7-12(20)24-16/h3,5-6,10-11,16,19H,2,4,7H2,1H3.
What are the key properties of 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione?
4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione has a molecular weight of 344.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione is sourced from PubChem (CID 85057577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).