(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H32O6 — CID 73348370

IUPAC(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](CCC(=O)C(C)(C)C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H32O6/c1-12-6-8-15-13(7-9-16(22)19(2,3)4)17(23)24-18-21(15)14(12)10-11-20(5,25-18)26-27-21/h12-15,18H,6-11H2,1-5H3/t12-,13+,14+,15+,18-,20+,21-/m1/s1
InChIKeyBYOJDZPLHMDEDH-SSOBAWLVSA-N
MW380.48 g/mol
LogP3.77
Rot. Bonds3

About (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 73348370) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID73348370
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](CCC(=O)C(C)(C)C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H32O6/c1-12-6-8-15-13(7-9-16(22)19(2,3)4)17(23)24-18-21(15)14(12)10-11-20(5,25-18)26-27-21/h12-15,18H,6-11H2,1-5H3/t12-,13+,14+,15+,18-,20+,21-/m1/s1
InChIKeyBYOJDZPLHMDEDH-SSOBAWLVSA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one 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

(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231
(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718605
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione
CID 45484324
(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73354233
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10739632
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 73348370) is (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@H](CCC(=O)C(C)(C)C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is BYOJDZPLHMDEDH-SSOBAWLVSA-N. The full InChI is InChI=1S/C21H32O6/c1-12-6-8-15-13(7-9-16(22)19(2,3)4)17(23)24-18-21(15)14(12)10-11-20(5,25-18)26-27-21/h12-15,18H,6-11H2,1-5H3/t12-,13+,14+,15+,18-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 380.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 73348370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).