(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid

C16H26O7 — CID 10903630

IUPAC(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid
SMILESCO[C@@H](C(=O)O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](/C=C/C(C)C)OC(C)=O
InChIInChI=1S/C16H26O7/c1-9(2)7-8-11(21-10(3)17)12-13(14(20-6)15(18)19)23-16(4,5)22-12/h7-9,11-14H,1-6H3,(H,18,19)/b8-7+/t11-,12+,13-,14-/m1/s1
InChIKeyROPPQNOZZPVSCS-WRXGWTLRSA-N
MW330.38 g/mol
LogP1.75
Rot. Bonds7

About (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid

(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid (PubChem CID 10903630) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid
PubChem CID10903630
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid
SMILESCO[C@@H](C(=O)O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](/C=C/C(C)C)OC(C)=O
InChIInChI=1S/C16H26O7/c1-9(2)7-8-11(21-10(3)17)12-13(14(20-6)15(18)19)23-16(4,5)22-12/h7-9,11-14H,1-6H3,(H,18,19)/b8-7+/t11-,12+,13-,14-/m1/s1
InChIKeyROPPQNOZZPVSCS-WRXGWTLRSA-N
XLogP1.75
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-Hydroxy-5-[(2E)-1-hydroxy-4-methylpent-2-en-1-yl]-3-methoxyoxolan-2-one
CID 14486139
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid
CID 90715086
(5R,8R,9R)-8,9-dihydroxy-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-6-en-4-one
CID 46230254
FARNESOL_met004
CID 171115202
NEROL_met004
CID 171115203
(2R)-2-[(4R,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid
CID 139260455
4-hydroxy-5-[(E)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one
CID 14486138
(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 10563966
(4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11108853
(4R,4aR,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11150297
(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11391972
(E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid
CID 20042850

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid?
The IUPAC name of (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid (CID 10903630) is (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid?
The canonical SMILES for (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid is CO[C@@H](C(=O)O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](/C=C/C(C)C)OC(C)=O.
What is the InChIKey of (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid?
The InChIKey is ROPPQNOZZPVSCS-WRXGWTLRSA-N. The full InChI is InChI=1S/C16H26O7/c1-9(2)7-8-11(21-10(3)17)12-13(14(20-6)15(18)19)23-16(4,5)22-12/h7-9,11-14H,1-6H3,(H,18,19)/b8-7+/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid?
(2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid has a molecular weight of 330.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S)-5-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 10903630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).