(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one

C18H19NO3 — CID 23228754

IUPAC(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one
SMILESO=C1O[C@H]2[C@@H]3OC(NCc4ccccc4)[C@H]4[C@@H]5C[C@H]([C@@H]14)[C@H]2[C@@H]53
InChIInChI=1S/C18H19NO3/c20-18-14-10-6-9-11-12(10)16(22-18)15(11)21-17(13(9)14)19-7-8-4-2-1-3-5-8/h1-5,9-17,19H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,17?/m1/s1
InChIKeyMCZQLHXLRHBHJP-MLMOMFROSA-N
MW297.35 g/mol
LogP1.55
Rot. Bonds3

About (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one

(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one (PubChem CID 23228754) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one.

Molecular Properties

Compound Name(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one
PubChem CID23228754
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one
SMILESO=C1O[C@H]2[C@@H]3OC(NCc4ccccc4)[C@H]4[C@@H]5C[C@H]([C@@H]14)[C@H]2[C@@H]53
InChIInChI=1S/C18H19NO3/c20-18-14-10-6-9-11-12(10)16(22-18)15(11)21-17(13(9)14)19-7-8-4-2-1-3-5-8/h1-5,9-17,19H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,17?/m1/s1
InChIKeyMCZQLHXLRHBHJP-MLMOMFROSA-N
XLogP1.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one?
The IUPAC name of (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one (CID 23228754) is (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one.
What is the SMILES notation for (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one?
The canonical SMILES for (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one is O=C1O[C@H]2[C@@H]3OC(NCc4ccccc4)[C@H]4[C@@H]5C[C@H]([C@@H]14)[C@H]2[C@@H]53.
What is the InChIKey of (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one?
The InChIKey is MCZQLHXLRHBHJP-MLMOMFROSA-N. The full InChI is InChI=1S/C18H19NO3/c20-18-14-10-6-9-11-12(10)16(22-18)15(11)21-17(13(9)14)19-7-8-4-2-1-3-5-8/h1-5,9-17,19H,6-7H2/t9-,10+,11-,12+,13+,14-,15-,16-,17?/m1/s1.
What are the key properties of (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one?
(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one has a molecular weight of 297.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one is sourced from PubChem (CID 23228754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).