(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione

C23H32O4 — CID 54740245

IUPAC(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione
SMILESCC1=C[C@@H]2CCC[C@@H](C)C[C@@H](C)/C=C(C)/C(O)=C3\C(=O)O[C@]2(C[C@@H]1C)C3=O
InChIInChI=1S/C23H32O4/c1-13-7-6-8-18-11-15(3)17(5)12-23(18)21(25)19(22(26)27-23)20(24)16(4)10-14(2)9-13/h10-11,13-14,17-18,24H,6-9,12H2,1-5H3/b16-10+,20-19+/t13-,14-,17+,18+,23+/m1/s1
InChIKeyGNFFKZIDPGAGMZ-FDAGHSCQSA-N
MW372.51 g/mol
LogP5.06
Rot. Bonds

About (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione

(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione (PubChem CID 54740245) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione.

Molecular Properties

Compound Name(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione
PubChem CID54740245
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione
SMILESCC1=C[C@@H]2CCC[C@@H](C)C[C@@H](C)/C=C(C)/C(O)=C3\C(=O)O[C@]2(C[C@@H]1C)C3=O
InChIInChI=1S/C23H32O4/c1-13-7-6-8-18-11-15(3)17(5)12-23(18)21(25)19(22(26)27-23)20(24)16(4)10-14(2)9-13/h10-11,13-14,17-18,24H,6-9,12H2,1-5H3/b16-10+,20-19+/t13-,14-,17+,18+,23+/m1/s1
InChIKeyGNFFKZIDPGAGMZ-FDAGHSCQSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione with MolForge

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Related Compounds

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(E)-lowdenic acid
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[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
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(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione
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methyl (6E,7S,7aR)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
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methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
CID 163053862
[(1R,2R,4E,8E,12E)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione?
The IUPAC name of (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione (CID 54740245) is (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione.
What is the SMILES notation for (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione?
The canonical SMILES for (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione is CC1=C[C@@H]2CCC[C@@H](C)C[C@@H](C)/C=C(C)/C(O)=C3\C(=O)O[C@]2(C[C@@H]1C)C3=O.
What is the InChIKey of (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione?
The InChIKey is GNFFKZIDPGAGMZ-FDAGHSCQSA-N. The full InChI is InChI=1S/C23H32O4/c1-13-7-6-8-18-11-15(3)17(5)12-23(18)21(25)19(22(26)27-23)20(24)16(4)10-14(2)9-13/h10-11,13-14,17-18,24H,6-9,12H2,1-5H3/b16-10+,20-19+/t13-,14-,17+,18+,23+/m1/s1.
What are the key properties of (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione?
(1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione has a molecular weight of 372.51 g/mol, XLogP of 5.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,10R,12R,13E,15Z)-15-hydroxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,15-triene-17,19-dione is sourced from PubChem (CID 54740245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).