(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione

C21H30O7 — CID 126480050

IUPAC(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione
SMILESCOC1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]1C)O2
InChIInChI=1S/C21H30O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4-7,10-11,14-19,22H,8-9,12-13H2,1-3H3/b6-4+,7-5+/t14-,15-,16+,17+,18?,19-/m1/s1
InChIKeyMSXOTBYEAAYXMV-LFUZBGIDSA-N
MW394.46 g/mol
LogP1.95
Rot. Bonds1

About (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione

(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione (PubChem CID 126480050) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione.

Molecular Properties

Compound Name(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione
PubChem CID126480050
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione
SMILESCOC1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]1C)O2
InChIInChI=1S/C21H30O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4-7,10-11,14-19,22H,8-9,12-13H2,1-3H3/b6-4+,7-5+/t14-,15-,16+,17+,18?,19-/m1/s1
InChIKeyMSXOTBYEAAYXMV-LFUZBGIDSA-N
XLogP1.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione with MolForge

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Related Compounds

(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione
CID 16758331
(1R,6Z,8R,13Z,15R,16S,19S)-19-hydroxy-8,15-dimethyl-3,10,20-trioxabicyclo[14.3.1]icosa-6,13,17-triene-4,11-dione
CID 16758265
N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
CID 6419596
(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 6636501
(3S,7Z,9R,10S,15Z,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 16758254
(3S,8E,10R,11S,15S)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadec-8-ene-2,6,14-trione
CID 6419683
(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 6636483
(3R,7E,9S,10R,14R)-10-methoxy-3,9,14-trimethyl-1,12-dioxa-4-azacyclopentadec-7-ene-2,5,13-trione
CID 6419663
(4E,6R,7S,11S,18E,20R,21S,25S)-7,21-dimethoxy-6,20-dimethyl-9,23-dioxa-1,15-diazatricyclo[23.3.0.011,15]octacosa-4,18-diene-2,10,16,24-tetrone
CID 6419645
N-[(3S,7Z,9R,10R,15Z,17S,18S)-18-methoxy-3,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]-4-methylbenzenesulfonamide
CID 16758301
(3R,7Z,9R,10R,14S)-10-methoxy-9,14-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclopentadec-7-ene-2,5,13-trione
CID 16758289
(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
CID 126480079

Frequently Asked Questions

What is the IUPAC name of (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione?
The IUPAC name of (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione (CID 126480050) is (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione.
What is the SMILES notation for (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione?
The canonical SMILES for (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione is COC1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]1C)O2.
What is the InChIKey of (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione?
The InChIKey is MSXOTBYEAAYXMV-LFUZBGIDSA-N. The full InChI is InChI=1S/C21H30O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4-7,10-11,14-19,22H,8-9,12-13H2,1-3H3/b6-4+,7-5+/t14-,15-,16+,17+,18?,19-/m1/s1.
What are the key properties of (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione?
(1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione has a molecular weight of 394.46 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,8R,14E,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione is sourced from PubChem (CID 126480050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).