(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane

C22H30O2 — CID 98558162

IUPAC(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
SMILESC[C@@]12CO[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@H]1[C@@H]3[C@H]5[C@H]6[C@@H](CC[C@@H]6OC[C@@]5(C)[C@@H]41)[C@H]32
InChIInChI=1S/C22H30O2/c1-21-7-23-11-6-4-10-13(11)19(21)16-15-17(21)9-3-5-12-14(9)20(15)22(2,8-24-12)18(10)16/h9-20H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyXMMLDTBZMYUXIT-FWTSBOLSSA-N
MW326.48 g/mol
LogP3.60
Rot. Bonds

About (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane

(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane (PubChem CID 98558162) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane.

Molecular Properties

Compound Name(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
PubChem CID98558162
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
SMILESC[C@@]12CO[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@H]1[C@@H]3[C@H]5[C@H]6[C@@H](CC[C@@H]6OC[C@@]5(C)[C@@H]41)[C@H]32
InChIInChI=1S/C22H30O2/c1-21-7-23-11-6-4-10-13(11)19(21)16-15-17(21)9-3-5-12-14(9)20(15)22(2,8-24-12)18(10)16/h9-20H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyXMMLDTBZMYUXIT-FWTSBOLSSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane?
The IUPAC name of (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane (CID 98558162) is (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane.
What is the SMILES notation for (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane?
The canonical SMILES for (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane is C[C@@]12CO[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@H]1[C@@H]3[C@H]5[C@H]6[C@@H](CC[C@@H]6OC[C@@]5(C)[C@@H]41)[C@H]32.
What is the InChIKey of (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane?
The InChIKey is XMMLDTBZMYUXIT-FWTSBOLSSA-N. The full InChI is InChI=1S/C22H30O2/c1-21-7-23-11-6-4-10-13(11)19(21)16-15-17(21)9-3-5-12-14(9)20(15)22(2,8-24-12)18(10)16/h9-20H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane?
(1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane has a molecular weight of 326.48 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,7S,10S,11S,12S,13S,14R,15S,18R,21S,22R)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane is sourced from PubChem (CID 98558162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).