methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate

C19H34O7 — CID 66559747

IUPACmethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCC[C@H](O)/C(C)=C/[C@@H](O)CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O7/c1-6-16(21)13(2)10-15(20)8-7-9-19(24-5)12-14(3)17(25-26-19)11-18(22)23-4/h10,14-17,20-21H,6-9,11-12H2,1-5H3/b13-10+/t14-,15-,16-,17-,19+/m0/s1
InChIKeyGXLGNLQTWCLWNH-HPZBCJOSSA-N
MW374.47 g/mol
LogP2.50
Rot. Bonds10

About methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate (PubChem CID 66559747) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
PubChem CID66559747
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Namemethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCC[C@H](O)/C(C)=C/[C@@H](O)CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O7/c1-6-16(21)13(2)10-15(20)8-7-9-19(24-5)12-14(3)17(25-26-19)11-18(22)23-4/h10,14-17,20-21H,6-9,11-12H2,1-5H3/b13-10+/t14-,15-,16-,17-,19+/m0/s1
InChIKeyGXLGNLQTWCLWNH-HPZBCJOSSA-N
XLogP2.50
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate (CID 66559747) is methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate is CC[C@H](O)/C(C)=C/[C@@H](O)CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The InChIKey is GXLGNLQTWCLWNH-HPZBCJOSSA-N. The full InChI is InChI=1S/C19H34O7/c1-6-16(21)13(2)10-15(20)8-7-9-19(24-5)12-14(3)17(25-26-19)11-18(22)23-4/h10,14-17,20-21H,6-9,11-12H2,1-5H3/b13-10+/t14-,15-,16-,17-,19+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate has a molecular weight of 374.47 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate is sourced from PubChem (CID 66559747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).