(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione

C21H24O6 — CID 58304382

IUPAC(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
SMILESCc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O
InChIInChI=1S/C21H24O6/c1-12-10-14-5-2-6-15(22)20(25)16(23)9-8-13-4-3-7-18(13)27-21(26)19(14)17(24)11-12/h2,5,8-11,13,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t13-,15+,18+,20+/m1/s1
InChIKeyQQHMBUBVTHELBP-UVQTULPCSA-N
MW372.42 g/mol
LogP2.29
Rot. Bonds

About (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione

(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione (PubChem CID 58304382) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione.

Molecular Properties

Compound Name(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
PubChem CID58304382
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
SMILESCc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O
InChIInChI=1S/C21H24O6/c1-12-10-14-5-2-6-15(22)20(25)16(23)9-8-13-4-3-7-18(13)27-21(26)19(14)17(24)11-12/h2,5,8-11,13,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t13-,15+,18+,20+/m1/s1
InChIKeyQQHMBUBVTHELBP-UVQTULPCSA-N
XLogP2.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The IUPAC name of (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione (CID 58304382) is (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione.
What is the SMILES notation for (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The canonical SMILES for (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione is Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O.
What is the InChIKey of (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The InChIKey is QQHMBUBVTHELBP-UVQTULPCSA-N. The full InChI is InChI=1S/C21H24O6/c1-12-10-14-5-2-6-15(22)20(25)16(23)9-8-13-4-3-7-18(13)27-21(26)19(14)17(24)11-12/h2,5,8-11,13,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t13-,15+,18+,20+/m1/s1.
What are the key properties of (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione has a molecular weight of 372.42 g/mol, XLogP of 2.29, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione is sourced from PubChem (CID 58304382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).