(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

C18H12O7 — CID 66575592

IUPAC(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
SMILESCO[C@@]12C=CO[C@@H]1Oc1cc3oc4cccc(O)c4c(=O)c3c(O)c12
InChIInChI=1S/C18H12O7/c1-22-18-5-6-23-17(18)25-11-7-10-13(16(21)14(11)18)15(20)12-8(19)3-2-4-9(12)24-10/h2-7,17,19,21H,1H3/t17-,18-/m1/s1
InChIKeyZPZUEPIQVJLEFU-QZTJIDSGSA-N
MW340.29 g/mol
LogP2.46
Rot. Bonds1

About (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

(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 (PubChem CID 66575592) has the molecular formula C18H12O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66575592
Molecular FormulaC18H12O7
Molecular Weight340.29 g/mol
Exact Mass340.06
IUPAC Name(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
SMILESCO[C@@]12C=CO[C@@H]1Oc1cc3oc4cccc(O)c4c(=O)c3c(O)c12
InChIInChI=1S/C18H12O7/c1-22-18-5-6-23-17(18)25-11-7-10-13(16(21)14(11)18)15(20)12-8(19)3-2-4-9(12)24-10/h2-7,17,19,21H,1H3/t17-,18-/m1/s1
InChIKeyZPZUEPIQVJLEFU-QZTJIDSGSA-N
XLogP2.46
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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)-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
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
CID 170989946
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
(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
(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 25058088
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
1-hydroxy-6-methylxanthen-9-one
CID 13031893
1,8-dihydroxy-1,2-dimethoxy-2H-xanthen-9-one
CID 139291584
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12C=CO[C@@H]1Oc1cc3oc4cccc(O)c4c(=O)c3c(O)c12.
What is the InChIKey of (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?
The InChIKey is ZPZUEPIQVJLEFU-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H12O7/c1-22-18-5-6-23-17(18)25-11-7-10-13(16(21)14(11)18)15(20)12-8(19)3-2-4-9(12)24-10/h2-7,17,19,21H,1H3/t17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.29 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66575592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).