(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione

C19H22O7 — CID 162912790

IUPAC(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C
InChIInChI=1S/C19H22O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,10,12-15,21-23H,1-4H3/t7-,10-,12+,13-,14-,15-,18+,19+/m1/s1
InChIKeyPPKSFEYKHZBQGA-XOTRNXFXSA-N
MW362.38 g/mol
LogP0.45
Rot. Bonds

About (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione

(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione (PubChem CID 162912790) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione.

Molecular Properties

Compound Name(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
PubChem CID162912790
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C
InChIInChI=1S/C19H22O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,10,12-15,21-23H,1-4H3/t7-,10-,12+,13-,14-,15-,18+,19+/m1/s1
InChIKeyPPKSFEYKHZBQGA-XOTRNXFXSA-N
XLogP0.45
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione 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,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 162954482
(1S,2R,5R,9S,10S,11S,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 129416156
(1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadec-6-ene-3,8,14-trione
CID 46878902
(1R,2S,8R,9R,10S,11S,12S,13S,16S)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,15-dione
CID 162945137
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
CID 44612899
(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
CID 124871087
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate
CID 10872040

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione?
The IUPAC name of (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione (CID 162912790) is (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione.
What is the SMILES notation for (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione?
The canonical SMILES for (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione is CC1=CC(=O)[C@@H](O)[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C.
What is the InChIKey of (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione?
The InChIKey is PPKSFEYKHZBQGA-XOTRNXFXSA-N. The full InChI is InChI=1S/C19H22O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,10,12-15,21-23H,1-4H3/t7-,10-,12+,13-,14-,15-,18+,19+/m1/s1.
What are the key properties of (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione?
(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione has a molecular weight of 362.38 g/mol, XLogP of 0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione is sourced from PubChem (CID 162912790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).