(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

C14H18O3 — CID 100915077

IUPAC(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@H]12
InChIInChI=1S/C14H18O3/c1-13-7-6-11(15)14(16-2,17-3)12(13)9-4-5-10(13)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,13+/m1/s1
InChIKeyHHGUMFRPJRDHRV-DNIRFERGSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds2

About (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (PubChem CID 100915077) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
PubChem CID100915077
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@H]12
InChIInChI=1S/C14H18O3/c1-13-7-6-11(15)14(16-2,17-3)12(13)9-4-5-10(13)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,13+/m1/s1
InChIKeyHHGUMFRPJRDHRV-DNIRFERGSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 135042821
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CID 11149064
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(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
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CID 169566363
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(1R,8S)-4,5-di((113C)methoxy)-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10243820

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (CID 100915077) is (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is COC1(OC)C(=O)C=C[C@@]2(C)[C@H]3C=C[C@H](C3)[C@@H]12.
What is the InChIKey of (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The InChIKey is HHGUMFRPJRDHRV-DNIRFERGSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-7-6-11(15)14(16-2,17-3)12(13)9-4-5-10(13)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,13+/m1/s1.
What are the key properties of (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one has a molecular weight of 234.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is sourced from PubChem (CID 100915077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).