2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid

C18H30O5 — CID 162941593

IUPAC2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid
SMILESCC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+/t15-,16-,18+/m0/s1
InChIKeyQNOFULCIJFKVRY-OOIJTMEYSA-N
MW326.43 g/mol
LogP4.24
Rot. Bonds9

About 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid

2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid (PubChem CID 162941593) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid
PubChem CID162941593
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid
SMILESCC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+/t15-,16-,18+/m0/s1
InChIKeyQNOFULCIJFKVRY-OOIJTMEYSA-N
XLogP4.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid (CID 162941593) is 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid is CC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid?
The InChIKey is QNOFULCIJFKVRY-OOIJTMEYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+/t15-,16-,18+/m0/s1.
What are the key properties of 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid?
2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid has a molecular weight of 326.43 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 162941593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).