(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one

C21H34O5 — CID 58444166

IUPAC(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
SMILESCC(C)=CCOC[C@H]1OC(=O)[C@](C)(OCC=C(C)C)[C@@H]1OCC=C(C)C
InChIInChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3/t18-,19-,21-/m1/s1
InChIKeySTJSHKIVVQJKEQ-SFHLNBCPSA-N
MW366.50 g/mol
LogP3.99
Rot. Bonds10

About (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one

(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one (PubChem CID 58444166) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
PubChem CID58444166
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
SMILESCC(C)=CCOC[C@H]1OC(=O)[C@](C)(OCC=C(C)C)[C@@H]1OCC=C(C)C
InChIInChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3/t18-,19-,21-/m1/s1
InChIKeySTJSHKIVVQJKEQ-SFHLNBCPSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The IUPAC name of (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one (CID 58444166) is (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The canonical SMILES for (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one is CC(C)=CCOC[C@H]1OC(=O)[C@](C)(OCC=C(C)C)[C@@H]1OCC=C(C)C.
What is the InChIKey of (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The InChIKey is STJSHKIVVQJKEQ-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3/t18-,19-,21-/m1/s1.
What are the key properties of (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one has a molecular weight of 366.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one is sourced from PubChem (CID 58444166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).