(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one

C23H22O8 — CID 11091215

IUPAC(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC1COC(=O)/C1=C/2
InChIInChI=1S/C23H22O8/c1-25-15-7-12-6-14-13(9-29-23(14)24)5-11-8-16-20(31-10-30-16)22(28-4)17(11)18(12)21(27-3)19(15)26-2/h6-8,13H,5,9-10H2,1-4H3/b14-6+
InChIKeyKIMLRLROUSDTJM-MKMNVTDBSA-N
MW426.42 g/mol
LogP3.23
Rot. Bonds4

About (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one

(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one (PubChem CID 11091215) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one.

Molecular Properties

Compound Name(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one
PubChem CID11091215
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC1COC(=O)/C1=C/2
InChIInChI=1S/C23H22O8/c1-25-15-7-12-6-14-13(9-29-23(14)24)5-11-8-16-20(31-10-30-16)22(28-4)17(11)18(12)21(27-3)19(15)26-2/h6-8,13H,5,9-10H2,1-4H3/b14-6+
InChIKeyKIMLRLROUSDTJM-MKMNVTDBSA-N
XLogP3.23
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one with MolForge

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Related Compounds

4-methoxy-5-(3,4,5-trimethoxyphenyl)-8a,9-dihydro-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 14283385
(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one
CID 10390265
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(8R,9S,10S)-3,4,5,8,19-pentamethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 46192500
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
[(9R,10R,11S)-11-hydroxy-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)-hexaen-3-yl] acetate
CID 57333724
(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
(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
CID 162986275

Frequently Asked Questions

What is the IUPAC name of (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one?
The IUPAC name of (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one (CID 11091215) is (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one.
What is the SMILES notation for (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one?
The canonical SMILES for (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one is COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC1COC(=O)/C1=C/2.
What is the InChIKey of (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one?
The InChIKey is KIMLRLROUSDTJM-MKMNVTDBSA-N. The full InChI is InChI=1S/C23H22O8/c1-25-15-7-12-6-14-13(9-29-23(14)24)5-11-8-16-20(31-10-30-16)22(28-4)17(11)18(12)21(27-3)19(15)26-2/h6-8,13H,5,9-10H2,1-4H3/b14-6+.
What are the key properties of (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one?
(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one has a molecular weight of 426.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one is sourced from PubChem (CID 11091215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).