(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile

C23H29NO5 — CID 101088927

IUPAC(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
SMILESC[C@H]1[C@@H](O[C@H](C#N)c2ccccc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H29NO5/c1-14-9-10-18-15(2)20(25-19(13-24)16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-21H,9-12H2,1-3H3/t14-,15-,17+,18+,19-,20+,21+,22-,23-/m1/s1
InChIKeyAKXUGEWGUZMDGE-BAVINXIGSA-N
MW399.49 g/mol
LogP4.48
Rot. Bonds3

About (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile

(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile (PubChem CID 101088927) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
PubChem CID101088927
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
SMILESC[C@H]1[C@@H](O[C@H](C#N)c2ccccc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C23H29NO5/c1-14-9-10-18-15(2)20(25-19(13-24)16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-21H,9-12H2,1-3H3/t14-,15-,17+,18+,19-,20+,21+,22-,23-/m1/s1
InChIKeyAKXUGEWGUZMDGE-BAVINXIGSA-N
XLogP4.48
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile?
The IUPAC name of (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile (CID 101088927) is (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile.
What is the SMILES notation for (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile?
The canonical SMILES for (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile is C[C@H]1[C@@H](O[C@H](C#N)c2ccccc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile?
The InChIKey is AKXUGEWGUZMDGE-BAVINXIGSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14-9-10-18-15(2)20(25-19(13-24)16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-21H,9-12H2,1-3H3/t14-,15-,17+,18+,19-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile?
(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile has a molecular weight of 399.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile is sourced from PubChem (CID 101088927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).