(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one

C21H20O7 — CID 102061567

IUPAC(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
SMILESCOc1c(O)cc2c(c1OC)-c1cc3c(cc1C[C@H]1COC(=O)[C@@H]1C2)OCO3
InChIInChI=1S/C21H20O7/c1-24-19-15(22)5-11-4-14-12(8-26-21(14)23)3-10-6-16-17(28-9-27-16)7-13(10)18(11)20(19)25-2/h5-7,12,14,22H,3-4,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyAIEHPENBBXMQLX-GXTWGEPZSA-N
MW384.38 g/mol
LogP2.69
Rot. Bonds2

About (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one

(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one (PubChem CID 102061567) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one.

Molecular Properties

Compound Name(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
PubChem CID102061567
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
SMILESCOc1c(O)cc2c(c1OC)-c1cc3c(cc1C[C@H]1COC(=O)[C@@H]1C2)OCO3
InChIInChI=1S/C21H20O7/c1-24-19-15(22)5-11-4-14-12(8-26-21(14)23)3-10-6-16-17(28-9-27-16)7-13(10)18(11)20(19)25-2/h5-7,12,14,22H,3-4,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyAIEHPENBBXMQLX-GXTWGEPZSA-N
XLogP2.69
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one with MolForge

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Related Compounds

(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 71220428
(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate
CID 3036956
(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 71220166
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 102424837
methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
CID 44584437
(12R)-17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-19-ol
CID 102284335
(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
CID 163009713
(9R,13R)-17,18,19-trimethoxy-4-trimethylsilyl-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2(7),3,5,15,17-hexaene-8,12-dione
CID 100971020

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one?
The IUPAC name of (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one (CID 102061567) is (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one.
What is the SMILES notation for (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one?
The canonical SMILES for (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one is COc1c(O)cc2c(c1OC)-c1cc3c(cc1C[C@H]1COC(=O)[C@@H]1C2)OCO3.
What is the InChIKey of (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one?
The InChIKey is AIEHPENBBXMQLX-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-19-15(22)5-11-4-14-12(8-26-21(14)23)3-10-6-16-17(28-9-27-16)7-13(10)18(11)20(19)25-2/h5-7,12,14,22H,3-4,8-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one?
(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one has a molecular weight of 384.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one is sourced from PubChem (CID 102061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).