(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

C21H22O7 — CID 58304979

IUPAC(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc3occc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h3-4,6-12,15,20,22,24-25H,5H2,1-2H3/b4-3+,7-6-/t11-,12-,15-,20-/m0/s1
InChIKeyMKUADGGFOMIABJ-VYNOMOSCSA-N
MW386.40 g/mol
LogP2.58
Rot. Bonds

About (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (PubChem CID 58304979) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
PubChem CID58304979
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc3occc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h3-4,6-12,15,20,22,24-25H,5H2,1-2H3/b4-3+,7-6-/t11-,12-,15-,20-/m0/s1
InChIKeyMKUADGGFOMIABJ-VYNOMOSCSA-N
XLogP2.58
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (CID 58304979) is (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is C[C@@H]1OC(=O)c2c(O)cc3occc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The InChIKey is MKUADGGFOMIABJ-VYNOMOSCSA-N. The full InChI is InChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h3-4,6-12,15,20,22,24-25H,5H2,1-2H3/b4-3+,7-6-/t11-,12-,15-,20-/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione has a molecular weight of 386.40 g/mol, XLogP of 2.58, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is sourced from PubChem (CID 58304979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).