(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one

C17H10O7 — CID 46842221

IUPAC(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
SMILESO=c1c2c(O)cccc2oc2cc3c(c(O)c12)[C@@]1(O)C=COC1O3
InChIInChI=1S/C17H10O7/c18-7-2-1-3-8-11(7)14(19)12-9(23-8)6-10-13(15(12)20)17(21)4-5-22-16(17)24-10/h1-6,16,18,20-21H/t16?,17-/m0/s1
InChIKeyHNNJFXGWJORXCI-DJNXLDHESA-N
MW326.26 g/mol
LogP1.81
Rot. Bonds

About (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one

(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one (PubChem CID 46842221) has the molecular formula C17H10O7 and a molecular weight of 326.26 g/mol. Its IUPAC name is (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one.

Molecular Properties

Compound Name(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
PubChem CID46842221
Molecular FormulaC17H10O7
Molecular Weight326.26 g/mol
Exact Mass326.04
IUPAC Name(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
SMILESO=c1c2c(O)cccc2oc2cc3c(c(O)c12)[C@@]1(O)C=COC1O3
InChIInChI=1S/C17H10O7/c18-7-2-1-3-8-11(7)14(19)12-9(23-8)6-10-13(15(12)20)17(21)4-5-22-16(17)24-10/h1-6,16,18,20-21H/t16?,17-/m0/s1
InChIKeyHNNJFXGWJORXCI-DJNXLDHESA-N
XLogP1.81
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one with MolForge

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Related Compounds

(4R,8R)-2,18-dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
CID 66575592
(4R)-2,4,18-trihydroxy-15-(3-methylbut-2-enyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
CID 20833037
2,18-dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one
CID 163064083
(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one
CID 163015811
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
CID 5486528
1-hydroxy-6-methylxanthen-9-one
CID 13031893
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
(2S)-10-hydroxy-2-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-1,2-dihydrofuro[3,2-a]xanthen-11-one
CID 162883275
1,8-dihydroxy-1,2-dimethoxy-2H-xanthen-9-one
CID 139291584
10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,20-heptaen-12-one
CID 162936254
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
CID 170989946

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one?
The IUPAC name of (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one (CID 46842221) is (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one.
What is the SMILES notation for (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one?
The canonical SMILES for (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one is O=c1c2c(O)cccc2oc2cc3c(c(O)c12)[C@@]1(O)C=COC1O3.
What is the InChIKey of (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one?
The InChIKey is HNNJFXGWJORXCI-DJNXLDHESA-N. The full InChI is InChI=1S/C17H10O7/c18-7-2-1-3-8-11(7)14(19)12-9(23-8)6-10-13(15(12)20)17(21)4-5-22-16(17)24-10/h1-6,16,18,20-21H/t16?,17-/m0/s1.
What are the key properties of (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one?
(4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one has a molecular weight of 326.26 g/mol, XLogP of 1.81, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one is sourced from PubChem (CID 46842221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).