(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione

C22H24O7 — CID 155541030

IUPAC(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione
SMILESCOc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C22H24O7/c1-12-5-3-8-17(23)21(26)20(25)14-7-4-6-13(9-14)16-10-15(28-2)11-18(24)19(16)22(27)29-12/h4,6-7,9-12,20-21,24-26H,3,5,8H2,1-2H3/t12-,20+,21+/m0/s1
InChIKeyREIUSODTVBSVPQ-WNVHLOTPSA-N
MW400.43 g/mol
LogP2.76
Rot. Bonds1

About (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione

(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione (PubChem CID 155541030) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione.

Molecular Properties

Compound Name(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione
PubChem CID155541030
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione
SMILESCOc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C22H24O7/c1-12-5-3-8-17(23)21(26)20(25)14-7-4-6-13(9-14)16-10-15(28-2)11-18(24)19(16)22(27)29-12/h4,6-7,9-12,20-21,24-26H,3,5,8H2,1-2H3/t12-,20+,21+/m0/s1
InChIKeyREIUSODTVBSVPQ-WNVHLOTPSA-N
XLogP2.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione?
The IUPAC name of (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione (CID 155541030) is (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione.
What is the SMILES notation for (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione?
The canonical SMILES for (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione is COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O.
What is the InChIKey of (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione?
The InChIKey is REIUSODTVBSVPQ-WNVHLOTPSA-N. The full InChI is InChI=1S/C22H24O7/c1-12-5-3-8-17(23)21(26)20(25)14-7-4-6-13(9-14)16-10-15(28-2)11-18(24)19(16)22(27)29-12/h4,6-7,9-12,20-21,24-26H,3,5,8H2,1-2H3/t12-,20+,21+/m0/s1.
What are the key properties of (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione?
(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione has a molecular weight of 400.43 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione is sourced from PubChem (CID 155541030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).