(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one

C23H32O3 — CID 102189214

IUPAC(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC2(COC(C)(C)OC2)C1=CC3=O
InChIInChI=1S/C23H32O3/c1-15-11-23-12-16(15)6-7-17(23)21(4)8-5-9-22(18(21)10-19(23)24)13-25-20(2,3)26-14-22/h10,16-17H,1,5-9,11-14H2,2-4H3/t16-,17+,21+,23+/m1/s1
InChIKeyGWWHUNVMSIQVJW-ISFWSWAHSA-N
MW356.51 g/mol
LogP4.82
Rot. Bonds

About (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one

(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one (PubChem CID 102189214) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one.

Molecular Properties

Compound Name(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
PubChem CID102189214
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC2(COC(C)(C)OC2)C1=CC3=O
InChIInChI=1S/C23H32O3/c1-15-11-23-12-16(15)6-7-17(23)21(4)8-5-9-22(18(21)10-19(23)24)13-25-20(2,3)26-14-22/h10,16-17H,1,5-9,11-14H2,2-4H3/t16-,17+,21+,23+/m1/s1
InChIKeyGWWHUNVMSIQVJW-ISFWSWAHSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The IUPAC name of (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one (CID 102189214) is (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one.
What is the SMILES notation for (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The canonical SMILES for (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC2(COC(C)(C)OC2)C1=CC3=O.
What is the InChIKey of (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The InChIKey is GWWHUNVMSIQVJW-ISFWSWAHSA-N. The full InChI is InChI=1S/C23H32O3/c1-15-11-23-12-16(15)6-7-17(23)21(4)8-5-9-22(18(21)10-19(23)24)13-25-20(2,3)26-14-22/h10,16-17H,1,5-9,11-14H2,2-4H3/t16-,17+,21+,23+/m1/s1.
What are the key properties of (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one has a molecular weight of 356.51 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one is sourced from PubChem (CID 102189214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).