(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

C20H12O7 — CID 10067313

IUPAC(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
SMILESO=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H](O)CC5=O
InChIInChI=1S/C20H12O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-7,15,22,24H,8H2/t15-,19-,20-/m1/s1
InChIKeyJRJROWUNDPTPLP-CDHQVMDDSA-N
MW364.31 g/mol
LogP1.90
Rot. Bonds

About (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

(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 (PubChem CID 10067313) has the molecular formula C20H12O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10067313
Molecular FormulaC20H12O7
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Name(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
SMILESO=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H](O)CC5=O
InChIInChI=1S/C20H12O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-7,15,22,24H,8H2/t15-,19-,20-/m1/s1
InChIKeyJRJROWUNDPTPLP-CDHQVMDDSA-N
XLogP1.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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CID 10316560
(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
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
CID 10384141
(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
(13R)-7,13,15,15-tetrahydroxy-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-5-one
CID 3010881
(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
(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione
CID 177395800
8'-hydroxyspiro[1,3-dioxolane-2,4'-naphthalene]-1'-one
CID 10036320
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
5-hydroxyspiro[3H-chromene-2,3'-oxetane]-4-one
CID 71309762
spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-3,4-dihydro-2H-naphthalene]-1',8'-dione
CID 11186201

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H](O)CC5=O.
What is the InChIKey of (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?
The InChIKey is JRJROWUNDPTPLP-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H12O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-7,15,22,24H,8H2/t15-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.31 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10067313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).