[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate

C18H20O3 — CID 98509808

IUPAC[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
SMILESC[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C18H20O3/c1-18-15(21-18)9-13-12-7-11(16(13)18)8-14(12)20-17(19)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13+,14-,15-,16+,18-/m1/s1
InChIKeyILJDPEMUJYUKMG-QEGFHOJKSA-N
MW284.35 g/mol
LogP3.05
Rot. Bonds2

About [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate

[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate (PubChem CID 98509808) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
PubChem CID98509808
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
SMILESC[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C18H20O3/c1-18-15(21-18)9-13-12-7-11(16(13)18)8-14(12)20-17(19)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13+,14-,15-,16+,18-/m1/s1
InChIKeyILJDPEMUJYUKMG-QEGFHOJKSA-N
XLogP3.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate with MolForge

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Related Compounds

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[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
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[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
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[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The IUPAC name of [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate (CID 98509808) is [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate.
What is the SMILES notation for [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The canonical SMILES for [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate is C[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](C[C@H]3OC(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The InChIKey is ILJDPEMUJYUKMG-QEGFHOJKSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-15(21-18)9-13-12-7-11(16(13)18)8-14(12)20-17(19)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13+,14-,15-,16+,18-/m1/s1.
What are the key properties of [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate has a molecular weight of 284.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate is sourced from PubChem (CID 98509808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).