(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

C23H20O8 — CID 11464404

IUPAC(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCOc1ccc2c3c1C(=O)C[C@@H](OC)[C@]31Oc3cccc4c3[C@](O2)(O1)[C@H](OC)CC4=O
InChIInChI=1S/C23H20O8/c1-26-14-7-8-16-21-19(14)13(25)10-18(28-3)23(21)29-15-6-4-5-11-12(24)9-17(27-2)22(30-16,31-23)20(11)15/h4-8,17-18H,9-10H2,1-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyOASHZCBHCNSJCT-DPZOUVDISA-N
MW424.41 g/mol
LogP2.71
Rot. Bonds3

About (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (PubChem CID 11464404) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.

Molecular Properties

Compound Name(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
PubChem CID11464404
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCOc1ccc2c3c1C(=O)C[C@@H](OC)[C@]31Oc3cccc4c3[C@](O2)(O1)[C@H](OC)CC4=O
InChIInChI=1S/C23H20O8/c1-26-14-7-8-16-21-19(14)13(25)10-18(28-3)23(21)29-15-6-4-5-11-12(24)9-17(27-2)22(30-16,31-23)20(11)15/h4-8,17-18H,9-10H2,1-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyOASHZCBHCNSJCT-DPZOUVDISA-N
XLogP2.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione with MolForge

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Related Compounds

(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 132522276
(1S,2R,4R,5R,12S,13R)-5,7,13-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-one
CID 24899654
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
(1S,11R,20R)-16,20-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3,5,7(23),9,13(22),14,16-heptaene-8,18-dione
CID 10067313
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
CID 22880444
3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one
CID 56657459
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
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ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The IUPAC name of (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (CID 11464404) is (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.
What is the SMILES notation for (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The canonical SMILES for (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is COc1ccc2c3c1C(=O)C[C@@H](OC)[C@]31Oc3cccc4c3[C@](O2)(O1)[C@H](OC)CC4=O.
What is the InChIKey of (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The InChIKey is OASHZCBHCNSJCT-DPZOUVDISA-N. The full InChI is InChI=1S/C23H20O8/c1-26-14-7-8-16-21-19(14)13(25)10-18(28-3)23(21)29-15-6-4-5-11-12(24)9-17(27-2)22(30-16,31-23)20(11)15/h4-8,17-18H,9-10H2,1-3H3/t17-,18-,22-,23-/m1/s1.
What are the key properties of (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione has a molecular weight of 424.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is sourced from PubChem (CID 11464404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).