(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol

C18H28O5 — CID 71606468

IUPAC(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
SMILESC=CCO[C@@](C)(CCCOCc1ccc(OC)cc1)[C@H](O)CO
InChIInChI=1S/C18H28O5/c1-4-11-23-18(2,17(20)13-19)10-5-12-22-14-15-6-8-16(21-3)9-7-15/h4,6-9,17,19-20H,1,5,10-14H2,2-3H3/t17-,18+/m1/s1
InChIKeyYHDAYXDZEVADQW-MSOLQXFVSA-N
MW324.42 g/mol
LogP2.31
Rot. Bonds12

About (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol

(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol (PubChem CID 71606468) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
PubChem CID71606468
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
SMILESC=CCO[C@@](C)(CCCOCc1ccc(OC)cc1)[C@H](O)CO
InChIInChI=1S/C18H28O5/c1-4-11-23-18(2,17(20)13-19)10-5-12-22-14-15-6-8-16(21-3)9-7-15/h4,6-9,17,19-20H,1,5,10-14H2,2-3H3/t17-,18+/m1/s1
InChIKeyYHDAYXDZEVADQW-MSOLQXFVSA-N
XLogP2.31
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mephenesin
CID 4059
Methoxyhydroxyphenylglycol
CID 10805
Nonaethylene Glycol Nonylphenyl Ether
CID 72385
4-Methoxybenzyl alcohol
CID 7738
4-Nonylphenol diethoxylate
CID 24773
Gastrodin
CID 115067
Vanillyl ethyl ether
CID 61586
Veratryl alcohol
CID 7118
4-Methoxyphenethyl alcohol
CID 69705
Vanillyl Butyl Ether
CID 5084146
3-(4-Methoxyphenyl)-1-propanol
CID 79406
2-(p-Nonylphenoxy)ethanol
CID 7700

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol?
The IUPAC name of (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol (CID 71606468) is (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol.
What is the SMILES notation for (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol?
The canonical SMILES for (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol is C=CCO[C@@](C)(CCCOCc1ccc(OC)cc1)[C@H](O)CO.
What is the InChIKey of (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol?
The InChIKey is YHDAYXDZEVADQW-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-11-23-18(2,17(20)13-19)10-5-12-22-14-15-6-8-16(21-3)9-7-15/h4,6-9,17,19-20H,1,5,10-14H2,2-3H3/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol?
(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol has a molecular weight of 324.42 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol is sourced from PubChem (CID 71606468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).