(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C23H31NO3 — CID 163081177

IUPAC(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(C)Cc4ccccc4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C23H31NO3/c1-15-8-7-11-22(2)12-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24(3)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-20H,7-8,11-14H2,1-3H3/t15-,17-,18-,19+,20+,22+,23-/m1/s1
InChIKeyGUEMLDIJFWCIGQ-GKUWJXCOSA-N
MW369.51 g/mol
LogP3.64
Rot. Bonds4

About (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 163081177) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID163081177
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(C)Cc4ccccc4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C23H31NO3/c1-15-8-7-11-22(2)12-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24(3)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-20H,7-8,11-14H2,1-3H3/t15-,17-,18-,19+,20+,22+,23-/m1/s1
InChIKeyGUEMLDIJFWCIGQ-GKUWJXCOSA-N
XLogP3.64
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 163081177) is (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(C)Cc4ccccc4)[C@@H]3[C@@H]3O[C@]132.
What is the InChIKey of (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is GUEMLDIJFWCIGQ-GKUWJXCOSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15-8-7-11-22(2)12-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24(3)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-20H,7-8,11-14H2,1-3H3/t15-,17-,18-,19+,20+,22+,23-/m1/s1.
What are the key properties of (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 369.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,8R,10S,14R)-5-[[benzyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 163081177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).