(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

C23H31ClO3 — CID 10960128

IUPAC(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](CCCc3cccc(Cl)c3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C23H31ClO3/c1-15-9-10-20-17(7-3-5-16-6-4-8-18(24)13-16)14-25-21-23(20)19(15)11-12-22(2,26-21)27-23/h4,6,8,13,15,17,19-21H,3,5,7,9-12,14H2,1-2H3/t15-,17+,19+,20+,21-,22-,23-/m1/s1
InChIKeyKMWYPATVLFEZIA-YEMUDNHFSA-N
MW390.95 g/mol
LogP5.59
Rot. Bonds4

About (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (PubChem CID 10960128) has the molecular formula C23H31ClO3 and a molecular weight of 390.95 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
PubChem CID10960128
Molecular FormulaC23H31ClO3
Molecular Weight390.95 g/mol
Exact Mass390.20
IUPAC Name(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](CCCc3cccc(Cl)c3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C23H31ClO3/c1-15-9-10-20-17(7-3-5-16-6-4-8-18(24)13-16)14-25-21-23(20)19(15)11-12-22(2,26-21)27-23/h4,6,8,13,15,17,19-21H,3,5,7,9-12,14H2,1-2H3/t15-,17+,19+,20+,21-,22-,23-/m1/s1
InChIKeyKMWYPATVLFEZIA-YEMUDNHFSA-N
XLogP5.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.95
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 118718519
(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
2-[2-(3-chlorophenyl)ethyl]oxirane
CID 22123721
(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10810084
(1R,4R,5S,8S,9R,10S,12S)-10-ethoxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 131700154
2-[3-(3-methylphenyl)propyl]oxirane
CID 10931973
[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10949484
3-[(3-chlorophenyl)methyl]-2-methyloxolan-3-ol
CID 82717323
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
2-methoxy-4-[3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]benzoic acid
CID 176697257
1-(4-benzylpiperidin-1-yl)-3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-1-one
CID 45487874

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The IUPAC name of (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (CID 10960128) is (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is C[C@@H]1CC[C@H]2[C@@H](CCCc3cccc(Cl)c3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4.
What is the InChIKey of (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The InChIKey is KMWYPATVLFEZIA-YEMUDNHFSA-N. The full InChI is InChI=1S/C23H31ClO3/c1-15-9-10-20-17(7-3-5-16-6-4-8-18(24)13-16)14-25-21-23(20)19(15)11-12-22(2,26-21)27-23/h4,6,8,13,15,17,19-21H,3,5,7,9-12,14H2,1-2H3/t15-,17+,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane has a molecular weight of 390.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is sourced from PubChem (CID 10960128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).