(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

C21H38O8 — CID 101352346

IUPAC(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C21H38O8/c1-8-13(2)17(23)14(3)15(22)11-16(26-7)18-19(21(4,5)20(24)29-18)28-12-27-10-9-25-6/h8,13-19,22-23H,1,9-12H2,2-7H3/t13-,14+,15+,16+,17-,18-,19+/m1/s1
InChIKeyKETMXOZOMVXVEM-LTNFWDJDSA-N
MW418.53 g/mol
LogP1.53
Rot. Bonds14

About (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (PubChem CID 101352346) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
PubChem CID101352346
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C21H38O8/c1-8-13(2)17(23)14(3)15(22)11-16(26-7)18-19(21(4,5)20(24)29-18)28-12-27-10-9-25-6/h8,13-19,22-23H,1,9-12H2,2-7H3/t13-,14+,15+,16+,17-,18-,19+/m1/s1
InChIKeyKETMXOZOMVXVEM-LTNFWDJDSA-N
XLogP1.53
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one with MolForge

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Related Compounds

Butyrolactol A
CID 6438414
3,4-Dihydroxy-5-(1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl)oxolan-2-one
CID 122694
(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one
CID 172651732
[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
CID 134922789
(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
CID 134971556
(3S)-3-[(2S,3R,7R,8S,9S)-7-hydroxy-3,4,4,8-tetramethyl-9-prop-2-enyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methoxypropanal
CID 138970580
leuconolide-A(3)-5,18-hemiacetal
CID 123131964
(2S,3aR,5R,12R,16R,17S,17aS)a16aHydroxya2,17adimethoxya5,12adimethyla2H,3H,3aH,4H,5H,6H,11H,12H,14H,15H,16H,17H,17aHafuro[2,3af]oxacyclohexadecanea6,14adione
CID 165365484
3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
CID 6504908
[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
CID 11048142
[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 12907471
(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-16-ethyl-4,6-dihydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 12907473

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (CID 101352346) is (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is C=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1OC(=O)C(C)(C)[C@H]1OCOCCOC.
What is the InChIKey of (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The InChIKey is KETMXOZOMVXVEM-LTNFWDJDSA-N. The full InChI is InChI=1S/C21H38O8/c1-8-13(2)17(23)14(3)15(22)11-16(26-7)18-19(21(4,5)20(24)29-18)28-12-27-10-9-25-6/h8,13-19,22-23H,1,9-12H2,2-7H3/t13-,14+,15+,16+,17-,18-,19+/m1/s1.
What are the key properties of (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
(4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one has a molecular weight of 418.53 g/mol, XLogP of 1.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1S,3S,4S,5R,6R)-3,5-dihydroxy-1-methoxy-4,6-dimethyloct-7-enyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 101352346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).