(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione

C21H24O6 — CID 91076087

IUPAC(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione
SMILESCOc1cc(O)c2c(c1)C=CC[C@@H](O)CC(=O)CC=C1CCCC1OC2=O
InChIInChI=1S/C21H24O6/c1-26-17-10-14-5-2-6-15(22)11-16(23)9-8-13-4-3-7-19(13)27-21(25)20(14)18(24)12-17/h2,5,8,10,12,15,19,22,24H,3-4,6-7,9,11H2,1H3/t15-,19?/m1/s1
InChIKeyRLDUBYOCAMLGET-NYRJJRHWSA-N
MW372.42 g/mol
LogP3.16
Rot. Bonds1

About (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione

(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione (PubChem CID 91076087) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione.

Molecular Properties

Compound Name(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione
PubChem CID91076087
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione
SMILESCOc1cc(O)c2c(c1)C=CC[C@@H](O)CC(=O)CC=C1CCCC1OC2=O
InChIInChI=1S/C21H24O6/c1-26-17-10-14-5-2-6-15(22)11-16(23)9-8-13-4-3-7-19(13)27-21(25)20(14)18(24)12-17/h2,5,8,10,12,15,19,22,24H,3-4,6-7,9,11H2,1H3/t15-,19?/m1/s1
InChIKeyRLDUBYOCAMLGET-NYRJJRHWSA-N
XLogP3.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162902431
(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
(6E,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750355
(4S,15E)-21-hydroxy-19-methoxy-4-methyl-3,9,12-trioxabicyclo[15.4.0]henicosa-1(17),15,18,20-tetraene-2,8,13-trione
CID 44575028
(4S,8S,12Z)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 20842527
(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750245
(4S,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
(4S,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 163036879
(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466968
sulfane;(6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 134694197
(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
CID 154584062
(4S)-11,18-dihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
CID 91425834

Frequently Asked Questions

What is the IUPAC name of (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione?
The IUPAC name of (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione (CID 91076087) is (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione.
What is the SMILES notation for (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione?
The canonical SMILES for (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione is COc1cc(O)c2c(c1)C=CC[C@@H](O)CC(=O)CC=C1CCCC1OC2=O.
What is the InChIKey of (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione?
The InChIKey is RLDUBYOCAMLGET-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H24O6/c1-26-17-10-14-5-2-6-15(22)11-16(23)9-8-13-4-3-7-19(13)27-21(25)20(14)18(24)12-17/h2,5,8,10,12,15,19,22,24H,3-4,6-7,9,11H2,1H3/t15-,19?/m1/s1.
What are the key properties of (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione?
(13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione has a molecular weight of 372.42 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13,21-dihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),8,15,18,20-pentaene-2,11-dione is sourced from PubChem (CID 91076087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).