(10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane

C22H30O2 — CID 90482762

IUPAC(10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
SMILES[2H]C1([2H])OC2CCC3C2C2C4C5C6C7C(CCC7C5[C@@]21C)OC[C@@]6(C)C34
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-/m0/s1/i7D2
InChIKeyXMMLDTBZMYUXIT-BSYZLHEMSA-N
MW328.49 g/mol
LogP3.60
Rot. Bonds

About (10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane

(10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane (PubChem CID 90482762) has the molecular formula C22H30O2 and a molecular weight of 328.49 g/mol. Its IUPAC name is (10S,21S)-9,9-dideuterio-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(10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
PubChem CID90482762
Molecular FormulaC22H30O2
Molecular Weight328.49 g/mol
Exact Mass328.24
IUPAC Name(10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane
SMILES[2H]C1([2H])OC2CCC3C2C2C4C5C6C7C(CCC7C5[C@@]21C)OC[C@@]6(C)C34
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-/m0/s1/i7D2
InChIKeyXMMLDTBZMYUXIT-BSYZLHEMSA-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 ≤ 500328.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10S,21S)-9,9-dideuterio-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 (10S,21S)-9,9-dideuterio-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 (10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane (CID 90482762) is (10S,21S)-9,9-dideuterio-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 (10S,21S)-9,9-dideuterio-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 (10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane is [2H]C1([2H])OC2CCC3C2C2C4C5C6C7C(CCC7C5[C@@]21C)OC[C@@]6(C)C34.
What is the InChIKey of (10S,21S)-9,9-dideuterio-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-BSYZLHEMSA-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-/m0/s1/i7D2.
What are the key properties of (10S,21S)-9,9-dideuterio-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane?
(10S,21S)-9,9-dideuterio-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 328.49 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 (10S,21S)-9,9-dideuterio-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 90482762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).