(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene

C15H16O2 — CID 102131579

IUPAC(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
SMILESc1ccc2c(c1)[C@H]1OCC3CC4CO[C@@H]2C4C31
InChIInChI=1S/C15H16O2/c1-2-4-11-10(3-1)14-12-8(6-16-14)5-9-7-17-15(11)13(9)12/h1-4,8-9,12-15H,5-7H2/t8?,9?,12?,13?,14-,15+
InChIKeyPPLCPTGDGLSALB-CJERDHOWSA-N
MW228.29 g/mol
LogP2.71
Rot. Bonds

About (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene

(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene (PubChem CID 102131579) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene.

Molecular Properties

Compound Name(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
PubChem CID102131579
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
SMILESc1ccc2c(c1)[C@H]1OCC3CC4CO[C@@H]2C4C31
InChIInChI=1S/C15H16O2/c1-2-4-11-10(3-1)14-12-8(6-16-14)5-9-7-17-15(11)13(9)12/h1-4,8-9,12-15H,5-7H2/t8?,9?,12?,13?,14-,15+
InChIKeyPPLCPTGDGLSALB-CJERDHOWSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The IUPAC name of (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene (CID 102131579) is (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene.
What is the SMILES notation for (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The canonical SMILES for (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene is c1ccc2c(c1)[C@H]1OCC3CC4CO[C@@H]2C4C31.
What is the InChIKey of (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
The InChIKey is PPLCPTGDGLSALB-CJERDHOWSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-4-11-10(3-1)14-12-8(6-16-14)5-9-7-17-15(11)13(9)12/h1-4,8-9,12-15H,5-7H2/t8?,9?,12?,13?,14-,15+.
What are the key properties of (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene?
(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene has a molecular weight of 228.29 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene is sourced from PubChem (CID 102131579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).