methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate

C22H34O5 — CID 11211143

IUPACmethyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate
SMILESC=CC[C@@H]1[C@H]2CC3(C[C@H]2[C@@](CC(=C)C)(C(=O)OC)[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C22H34O5/c1-7-8-15-16-10-21(26-12-20(4,5)13-27-21)11-17(16)22(18(15)23,9-14(2)3)19(24)25-6/h7,15-18,23H,1-2,8-13H2,3-6H3/t15-,16-,17-,18+,22-/m1/s1
InChIKeyLKEAETFYJUTFMO-OSAVLUCMSA-N
MW378.51 g/mol
LogP3.47
Rot. Bonds5

About methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate

methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate (PubChem CID 11211143) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate
PubChem CID11211143
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate
SMILESC=CC[C@@H]1[C@H]2CC3(C[C@H]2[C@@](CC(=C)C)(C(=O)OC)[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C22H34O5/c1-7-8-15-16-10-21(26-12-20(4,5)13-27-21)11-17(16)22(18(15)23,9-14(2)3)19(24)25-6/h7,15-18,23H,1-2,8-13H2,3-6H3/t15-,16-,17-,18+,22-/m1/s1
InChIKeyLKEAETFYJUTFMO-OSAVLUCMSA-N
XLogP3.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate (CID 11211143) is methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate is C=CC[C@@H]1[C@H]2CC3(C[C@H]2[C@@](CC(=C)C)(C(=O)OC)[C@H]1O)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate?
The InChIKey is LKEAETFYJUTFMO-OSAVLUCMSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-8-15-16-10-21(26-12-20(4,5)13-27-21)11-17(16)22(18(15)23,9-14(2)3)19(24)25-6/h7,15-18,23H,1-2,8-13H2,3-6H3/t15-,16-,17-,18+,22-/m1/s1.
What are the key properties of methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate?
methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate is sourced from PubChem (CID 11211143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).