(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione

C20H24O3 — CID 177439536

IUPAC(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)[C@H]3CC[C@@]21C(=O)O3
InChIInChI=1S/C20H24O3/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,4)17-7-8-20(14,16)18(22)23-17/h5-6,9,11,16-17H,7-8,10H2,1-4H3/t16-,17-,20-/m1/s1
InChIKeyDQYGKEQUKIFOET-MBOZVWFJSA-N
MW312.41 g/mol
LogP4.00
Rot. Bonds1

About (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione

(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione (PubChem CID 177439536) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione.

Molecular Properties

Compound Name(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione
PubChem CID177439536
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)[C@H]3CC[C@@]21C(=O)O3
InChIInChI=1S/C20H24O3/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,4)17-7-8-20(14,16)18(22)23-17/h5-6,9,11,16-17H,7-8,10H2,1-4H3/t16-,17-,20-/m1/s1
InChIKeyDQYGKEQUKIFOET-MBOZVWFJSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione with MolForge

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Related Compounds

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CID 220347
7-Oxocallitrisic acid, methyl ester
CID 6710737
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-benzoyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 58046524
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[3-(trifluoromethyl)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70681353
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-cyanobenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70685543
(4aS,10aS)-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid
CID 76313896
[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl hexadecanoate
CID 101840045
(2S,4aS,10aR)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101840046
[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate
CID 162929088
methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 162958878
7-Oxodehydroabietic acid, methyl ester
CID 620189
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate
CID 42599210

Frequently Asked Questions

What is the IUPAC name of (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione?
The IUPAC name of (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione (CID 177439536) is (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione.
What is the SMILES notation for (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione?
The canonical SMILES for (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione is CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)[C@H]3CC[C@@]21C(=O)O3.
What is the InChIKey of (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione?
The InChIKey is DQYGKEQUKIFOET-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,4)17-7-8-20(14,16)18(22)23-17/h5-6,9,11,16-17H,7-8,10H2,1-4H3/t16-,17-,20-/m1/s1.
What are the key properties of (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione?
(1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione has a molecular weight of 312.41 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12R)-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,14-dione is sourced from PubChem (CID 177439536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).