(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene

C16H16O2 — CID 98556349

IUPAC(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene
SMILESCOc1ccc(OC)c2c1[C@@H]1[C@H]3C=C[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C16H16O2/c1-17-9-5-6-10(18-2)14-13(9)11-7-3-4-8(7)12-15(11)16(12)14/h3-8,11-12,15-16H,1-2H3/t7-,8-,11-,12-,15-,16-/m0/s1
InChIKeyHAIGLKKQMUZVAS-AVOXNUIRSA-N
MW240.30 g/mol
LogP2.95
Rot. Bonds2

About (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene

(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene (PubChem CID 98556349) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene.

Molecular Properties

Compound Name(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene
PubChem CID98556349
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene
SMILESCOc1ccc(OC)c2c1[C@@H]1[C@H]3C=C[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C16H16O2/c1-17-9-5-6-10(18-2)14-13(9)11-7-3-4-8(7)12-15(11)16(12)14/h3-8,11-12,15-16H,1-2H3/t7-,8-,11-,12-,15-,16-/m0/s1
InChIKeyHAIGLKKQMUZVAS-AVOXNUIRSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene?
The IUPAC name of (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene (CID 98556349) is (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene.
What is the SMILES notation for (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene?
The canonical SMILES for (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene is COc1ccc(OC)c2c1[C@@H]1[C@H]3C=C[C@@H]3[C@@H]3[C@@H]2[C@@H]13.
What is the InChIKey of (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene?
The InChIKey is HAIGLKKQMUZVAS-AVOXNUIRSA-N. The full InChI is InChI=1S/C16H16O2/c1-17-9-5-6-10(18-2)14-13(9)11-7-3-4-8(7)12-15(11)16(12)14/h3-8,11-12,15-16H,1-2H3/t7-,8-,11-,12-,15-,16-/m0/s1.
What are the key properties of (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene?
(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene has a molecular weight of 240.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene is sourced from PubChem (CID 98556349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).