(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane

C15H14O3 — CID 10800191

IUPAC(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
SMILESc1ccc([C@@]23O[C@H]4O[C@H]5[C@H]6C[C@@H]([C@@H]5O2)[C@@H]3[C@@H]46)cc1
InChIInChI=1S/C15H14O3/c1-2-4-7(5-3-1)15-11-9-6-8-10(11)14(18-15)16-12(8)13(9)17-15/h1-5,8-14H,6H2/t8-,9+,10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyCDVPTGVUOCBFPY-BRDKQNBVSA-N
MW242.27 g/mol
LogP1.88
Rot. Bonds1

About (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane

(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane (PubChem CID 10800191) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
PubChem CID10800191
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane
SMILESc1ccc([C@@]23O[C@H]4O[C@H]5[C@H]6C[C@@H]([C@@H]5O2)[C@@H]3[C@@H]46)cc1
InChIInChI=1S/C15H14O3/c1-2-4-7(5-3-1)15-11-9-6-8-10(11)14(18-15)16-12(8)13(9)17-15/h1-5,8-14H,6H2/t8-,9+,10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyCDVPTGVUOCBFPY-BRDKQNBVSA-N
XLogP1.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The IUPAC name of (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane (CID 10800191) is (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane.
What is the SMILES notation for (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The canonical SMILES for (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane is c1ccc([C@@]23O[C@H]4O[C@H]5[C@H]6C[C@@H]([C@@H]5O2)[C@@H]3[C@@H]46)cc1.
What is the InChIKey of (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
The InChIKey is CDVPTGVUOCBFPY-BRDKQNBVSA-N. The full InChI is InChI=1S/C15H14O3/c1-2-4-7(5-3-1)15-11-9-6-8-10(11)14(18-15)16-12(8)13(9)17-15/h1-5,8-14H,6H2/t8-,9+,10-,11+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane?
(1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane has a molecular weight of 242.27 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R,7S,8S,10R)-1-phenyl-9,11,12-trioxapentacyclo[5.4.1.02,6.03,10.04,8]dodecane is sourced from PubChem (CID 10800191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).