(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one

C19H20O4 — CID 102442925

IUPAC(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
SMILESCC1(C)[C@@H]2c3c(cc(O)c4ccc(=O)oc34)O[C@]3(C)CC[C@H]1[C@H]23
InChIInChI=1S/C19H20O4/c1-18(2)10-6-7-19(3)15(10)16(18)14-12(23-19)8-11(20)9-4-5-13(21)22-17(9)14/h4-5,8,10,15-16,20H,6-7H2,1-3H3/t10-,15+,16+,19+/m0/s1
InChIKeyXOAGDAZIMGQIMV-NIOWNGSVSA-N
MW312.37 g/mol
LogP3.80
Rot. Bonds

About (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one

(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one (PubChem CID 102442925) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one.

Molecular Properties

Compound Name(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
PubChem CID102442925
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
SMILESCC1(C)[C@@H]2c3c(cc(O)c4ccc(=O)oc34)O[C@]3(C)CC[C@H]1[C@H]23
InChIInChI=1S/C19H20O4/c1-18(2)10-6-7-19(3)15(10)16(18)14-12(23-19)8-11(20)9-4-5-13(21)22-17(9)14/h4-5,8,10,15-16,20H,6-7H2,1-3H3/t10-,15+,16+,19+/m0/s1
InChIKeyXOAGDAZIMGQIMV-NIOWNGSVSA-N
XLogP3.80
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 54753488
(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162860801
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
CID 162867057
(1S,9S,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-[(E)-2-phenylethenyl]-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 75593460
(1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene
CID 102235879
(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one
CID 5251654
(10S)-10-hydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 102216544
15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one
CID 176507312
11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
CID 162847035

Frequently Asked Questions

What is the IUPAC name of (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one?
The IUPAC name of (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one (CID 102442925) is (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one.
What is the SMILES notation for (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one?
The canonical SMILES for (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one is CC1(C)[C@@H]2c3c(cc(O)c4ccc(=O)oc34)O[C@]3(C)CC[C@H]1[C@H]23.
What is the InChIKey of (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one?
The InChIKey is XOAGDAZIMGQIMV-NIOWNGSVSA-N. The full InChI is InChI=1S/C19H20O4/c1-18(2)10-6-7-19(3)15(10)16(18)14-12(23-19)8-11(20)9-4-5-13(21)22-17(9)14/h4-5,8,10,15-16,20H,6-7H2,1-3H3/t10-,15+,16+,19+/m0/s1.
What are the key properties of (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one?
(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one has a molecular weight of 312.37 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one is sourced from PubChem (CID 102442925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).