(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H26O5 — CID 10666103

IUPAC(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H26O5/c1-14-7-8-16-13-18(22)23-19-21(16)17(14)10-12-20(24-19,25-26-21)11-9-15-5-3-2-4-6-15/h2-6,14,16-17,19H,7-13H2,1H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyNEGWVKPKTURHQB-CQAWWZBVSA-N
MW358.43 g/mol
LogP3.76
Rot. Bonds3

About (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10666103) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10666103
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H26O5/c1-14-7-8-16-13-18(22)23-19-21(16)17(14)10-12-20(24-19,25-26-21)11-9-15-5-3-2-4-6-15/h2-6,14,16-17,19H,7-13H2,1H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyNEGWVKPKTURHQB-CQAWWZBVSA-N
XLogP3.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10666103) is (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-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,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is NEGWVKPKTURHQB-CQAWWZBVSA-N. The full InChI is InChI=1S/C21H26O5/c1-14-7-8-16-13-18(22)23-19-21(16)17(14)10-12-20(24-19,25-26-21)11-9-15-5-3-2-4-6-15/h2-6,14,16-17,19H,7-13H2,1H3/t14-,16+,17+,19-,20-,21+/m1/s1.
What are the key properties of (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 358.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10666103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).