2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

C15H26O7 — CID 10495776

IUPAC2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)O)C[C@@H](C)O
InChIInChI=1S/C15H26O7/c1-10(16)7-11(20-9-19-4)5-6-12-13(8-14(17)18)22-15(2,3)21-12/h5-6,10-13,16H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10-,11-,12+,13+/m1/s1
InChIKeyZYOCLIKCCDJGRZ-AHTXKAPNSA-N
MW318.37 g/mol
LogP1.30
Rot. Bonds9

About 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 10495776) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID10495776
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)O)C[C@@H](C)O
InChIInChI=1S/C15H26O7/c1-10(16)7-11(20-9-19-4)5-6-12-13(8-14(17)18)22-15(2,3)21-12/h5-6,10-13,16H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10-,11-,12+,13+/m1/s1
InChIKeyZYOCLIKCCDJGRZ-AHTXKAPNSA-N
XLogP1.30
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
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

(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo(9.3.1)pentadeca-9,12-dien-3-one
CID 24766620
14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 162870168
(1S,5S,9Z,11S,14S)-14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 101438432
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
(E,3R,6S,9R)-9-hydroxy-3,6-bis(methoxymethoxy)dec-4-enoic acid
CID 11001267
(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11302480
(E,3S,4S,7S,9R)-9-hydroxy-3,4,7-tris(methoxymethoxy)dec-5-enoic acid
CID 11474039
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 101416567
dimethyl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
CID 101416570

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (CID 10495776) is 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is COCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC(=O)O)C[C@@H](C)O.
What is the InChIKey of 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is ZYOCLIKCCDJGRZ-AHTXKAPNSA-N. The full InChI is InChI=1S/C15H26O7/c1-10(16)7-11(20-9-19-4)5-6-12-13(8-14(17)18)22-15(2,3)21-12/h5-6,10-13,16H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10-,11-,12+,13+/m1/s1.
What are the key properties of 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 10495776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).