2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde

C22H32O4 — CID 134961193

IUPAC2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde
SMILESCC1(C)OC[C@]23[C@@H]4CC[C@@H](CC=O)CC4=CC(=O)[C@H]2C(C)(C)CC[C@H]3O1
InChIInChI=1S/C22H32O4/c1-20(2)9-7-18-22(13-25-21(3,4)26-18)16-6-5-14(8-10-23)11-15(16)12-17(24)19(20)22/h10,12,14,16,18-19H,5-9,11,13H2,1-4H3/t14-,16+,18+,19-,22+/m0/s1
InChIKeyLXKQNHUQOJOWGF-VRUXIHJPSA-N
MW360.49 g/mol
LogP4.07
Rot. Bonds2

About 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde

2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde (PubChem CID 134961193) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde
PubChem CID134961193
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde
SMILESCC1(C)OC[C@]23[C@@H]4CC[C@@H](CC=O)CC4=CC(=O)[C@H]2C(C)(C)CC[C@H]3O1
InChIInChI=1S/C22H32O4/c1-20(2)9-7-18-22(13-25-21(3,4)26-18)16-6-5-14(8-10-23)11-15(16)12-17(24)19(20)22/h10,12,14,16,18-19H,5-9,11,13H2,1-4H3/t14-,16+,18+,19-,22+/m0/s1
InChIKeyLXKQNHUQOJOWGF-VRUXIHJPSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde (CID 134961193) is 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde is CC1(C)OC[C@]23[C@@H]4CC[C@@H](CC=O)CC4=CC(=O)[C@H]2C(C)(C)CC[C@H]3O1.
What is the InChIKey of 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde?
The InChIKey is LXKQNHUQOJOWGF-VRUXIHJPSA-N. The full InChI is InChI=1S/C22H32O4/c1-20(2)9-7-18-22(13-25-21(3,4)26-18)16-6-5-14(8-10-23)11-15(16)12-17(24)19(20)22/h10,12,14,16,18-19H,5-9,11,13H2,1-4H3/t14-,16+,18+,19-,22+/m0/s1.
What are the key properties of 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde?
2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde has a molecular weight of 360.49 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde is sourced from PubChem (CID 134961193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).