(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one

C22H34O6 — CID 25232649

IUPAC(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one
SMILESCOCOC1=C(CC=C(C)C)C(=O)O[C@@]1(CC=C(C)C)COC1CCCCO1
InChIInChI=1S/C22H34O6/c1-16(2)9-10-18-20(27-15-24-5)22(28-21(18)23,12-11-17(3)4)14-26-19-8-6-7-13-25-19/h9,11,19H,6-8,10,12-15H2,1-5H3/t19?,22-/m0/s1
InChIKeyAPTNORCGNAEQMG-BPARTEKVSA-N
MW394.51 g/mol
LogP4.41
Rot. Bonds10

About (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one

(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one (PubChem CID 25232649) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one.

Molecular Properties

Compound Name(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one
PubChem CID25232649
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one
SMILESCOCOC1=C(CC=C(C)C)C(=O)O[C@@]1(CC=C(C)C)COC1CCCCO1
InChIInChI=1S/C22H34O6/c1-16(2)9-10-18-20(27-15-24-5)22(28-21(18)23,12-11-17(3)4)14-26-19-8-6-7-13-25-19/h9,11,19H,6-8,10,12-15H2,1-5H3/t19?,22-/m0/s1
InChIKeyAPTNORCGNAEQMG-BPARTEKVSA-N
XLogP4.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 134930930
methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate
CID 10406957
[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 10905915
Ethyl 2-ethenyl-5-[3-(oxan-2-yloxy)propyl]-2,3-dihydrofuran-4-carboxylate
CID 11536878
[5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 11825953
(5S)-4-(methoxymethoxy)-5-(oxan-2-yloxymethyl)-3,5-bis(prop-2-enyl)furan-2-one
CID 25232648
[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 57372486

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one?
The IUPAC name of (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one (CID 25232649) is (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one.
What is the SMILES notation for (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one?
The canonical SMILES for (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one is COCOC1=C(CC=C(C)C)C(=O)O[C@@]1(CC=C(C)C)COC1CCCCO1.
What is the InChIKey of (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one?
The InChIKey is APTNORCGNAEQMG-BPARTEKVSA-N. The full InChI is InChI=1S/C22H34O6/c1-16(2)9-10-18-20(27-15-24-5)22(28-21(18)23,12-11-17(3)4)14-26-19-8-6-7-13-25-19/h9,11,19H,6-8,10,12-15H2,1-5H3/t19?,22-/m0/s1.
What are the key properties of (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one?
(5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one has a molecular weight of 394.51 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(methoxymethoxy)-3,5-bis(3-methylbut-2-enyl)-5-(oxan-2-yloxymethyl)furan-2-one is sourced from PubChem (CID 25232649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).