[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate

C18H30O6 — CID 163488646

IUPAC[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate
SMILESCCC(O)[C@@H]1CC=CC=C1[C@@H](O)OCC(COC(=O)C(C)C)OC
InChIInChI=1S/C18H30O6/c1-5-16(19)14-8-6-7-9-15(14)18(21)24-11-13(22-4)10-23-17(20)12(2)3/h6-7,9,12-14,16,18-19,21H,5,8,10-11H2,1-4H3/t13?,14-,16?,18+/m1/s1
InChIKeyCKSCPASBEBSZJK-MVRMJQGASA-N
MW342.43 g/mol
LogP1.81
Rot. Bonds10

About [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate

[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate (PubChem CID 163488646) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate
PubChem CID163488646
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate
SMILESCCC(O)[C@@H]1CC=CC=C1[C@@H](O)OCC(COC(=O)C(C)C)OC
InChIInChI=1S/C18H30O6/c1-5-16(19)14-8-6-7-9-15(14)18(21)24-11-13(22-4)10-23-17(20)12(2)3/h6-7,9,12-14,16,18-19,21H,5,8,10-11H2,1-4H3/t13?,14-,16?,18+/m1/s1
InChIKeyCKSCPASBEBSZJK-MVRMJQGASA-N
XLogP1.81
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate?
The IUPAC name of [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate (CID 163488646) is [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate?
The canonical SMILES for [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate is CCC(O)[C@@H]1CC=CC=C1[C@@H](O)OCC(COC(=O)C(C)C)OC.
What is the InChIKey of [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate?
The InChIKey is CKSCPASBEBSZJK-MVRMJQGASA-N. The full InChI is InChI=1S/C18H30O6/c1-5-16(19)14-8-6-7-9-15(14)18(21)24-11-13(22-4)10-23-17(20)12(2)3/h6-7,9,12-14,16,18-19,21H,5,8,10-11H2,1-4H3/t13?,14-,16?,18+/m1/s1.
What are the key properties of [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate?
[3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate has a molecular weight of 342.43 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(S)-hydroxy-[(6R)-6-(1-hydroxypropyl)cyclohexa-1,3-dien-1-yl]methoxy]-2-methoxypropyl] 2-methylpropanoate is sourced from PubChem (CID 163488646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).