(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one

C18H20O4 — CID 139185308

IUPAC(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one
SMILESCc1ccc(O[C@H]2O[C@@H]3CC(=O)[C@]45CCC[C@H]4[C@H]2[C@H]3O5)cc1
InChIInChI=1S/C18H20O4/c1-10-4-6-11(7-5-10)20-17-15-12-3-2-8-18(12)14(19)9-13(21-17)16(15)22-18/h4-7,12-13,15-17H,2-3,8-9H2,1H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyWEJAYUMIQZENOF-PYCKYVDESA-N
MW300.35 g/mol
LogP2.63
Rot. Bonds2

About (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one

(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one (PubChem CID 139185308) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one.

Molecular Properties

Compound Name(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one
PubChem CID139185308
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one
SMILESCc1ccc(O[C@H]2O[C@@H]3CC(=O)[C@]45CCC[C@H]4[C@H]2[C@H]3O5)cc1
InChIInChI=1S/C18H20O4/c1-10-4-6-11(7-5-10)20-17-15-12-3-2-8-18(12)14(19)9-13(21-17)16(15)22-18/h4-7,12-13,15-17H,2-3,8-9H2,1H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyWEJAYUMIQZENOF-PYCKYVDESA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one?
The IUPAC name of (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one (CID 139185308) is (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one.
What is the SMILES notation for (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one?
The canonical SMILES for (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one is Cc1ccc(O[C@H]2O[C@@H]3CC(=O)[C@]45CCC[C@H]4[C@H]2[C@H]3O5)cc1.
What is the InChIKey of (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one?
The InChIKey is WEJAYUMIQZENOF-PYCKYVDESA-N. The full InChI is InChI=1S/C18H20O4/c1-10-4-6-11(7-5-10)20-17-15-12-3-2-8-18(12)14(19)9-13(21-17)16(15)22-18/h4-7,12-13,15-17H,2-3,8-9H2,1H3/t12-,13+,15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one?
(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one has a molecular weight of 300.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one is sourced from PubChem (CID 139185308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).