(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

C19H26O5 — CID 100915081

IUPAC(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C3OCC(C)(C)CO3)[C@H]3C=C[C@H](C3)[C@@H]12
InChIInChI=1S/C19H26O5/c1-17(2)10-23-16(24-11-17)18-8-7-14(20)19(21-3,22-4)15(18)12-5-6-13(18)9-12/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13+,15-,18-/m1/s1
InChIKeyTUOYWRYZNNTIAF-ZFHGCVPZSA-N
MW334.41 g/mol
LogP2.32
Rot. Bonds3

About (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (PubChem CID 100915081) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
PubChem CID100915081
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C3OCC(C)(C)CO3)[C@H]3C=C[C@H](C3)[C@@H]12
InChIInChI=1S/C19H26O5/c1-17(2)10-23-16(24-11-17)18-8-7-14(20)19(21-3,22-4)15(18)12-5-6-13(18)9-12/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13+,15-,18-/m1/s1
InChIKeyTUOYWRYZNNTIAF-ZFHGCVPZSA-N
XLogP2.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 18606795
(4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 18606796
(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 68719488
(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione
CID 91518241
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one
CID 10707902
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10881743
ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
CID 11509398
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11537322
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915077
(1S,4S,8R,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 101384767
(1S,4S,7R,8S,12S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 101384768
(1R,4R,7S,8R,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 101706014

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The IUPAC name of (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (CID 100915081) is (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is COC1(OC)C(=O)C=C[C@@]2(C3OCC(C)(C)CO3)[C@H]3C=C[C@H](C3)[C@@H]12.
What is the InChIKey of (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The InChIKey is TUOYWRYZNNTIAF-ZFHGCVPZSA-N. The full InChI is InChI=1S/C19H26O5/c1-17(2)10-23-16(24-11-17)18-8-7-14(20)19(21-3,22-4)15(18)12-5-6-13(18)9-12/h5-8,12-13,15-16H,9-11H2,1-4H3/t12-,13+,15-,18-/m1/s1.
What are the key properties of (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one has a molecular weight of 334.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is sourced from PubChem (CID 100915081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).