(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol

C17H26O4 — CID 71425675

IUPAC(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
SMILESCOc1ccc(CO[C@H](CO)[C@H](O)CCC=C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-13(2)5-4-6-16(19)17(11-18)21-12-14-7-9-15(20-3)10-8-14/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyRPJLSKCEUCCSOG-IAGOWNOFSA-N
MW294.39 g/mol
LogP2.68
Rot. Bonds9

About (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol

(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol (PubChem CID 71425675) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
PubChem CID71425675
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
SMILESCOc1ccc(CO[C@H](CO)[C@H](O)CCC=C(C)C)cc1
InChIInChI=1S/C17H26O4/c1-13(2)5-4-6-16(19)17(11-18)21-12-14-7-9-15(20-3)10-8-14/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyRPJLSKCEUCCSOG-IAGOWNOFSA-N
XLogP2.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 140633173
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
1-methoxy-4-[(3E)-2,4,8-trimethylnona-3,7-dienyl]benzene
CID 69088540
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(2R,3S)-3-[(2-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 140633182

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol?
The IUPAC name of (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol (CID 71425675) is (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol?
The canonical SMILES for (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol is COc1ccc(CO[C@H](CO)[C@H](O)CCC=C(C)C)cc1.
What is the InChIKey of (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol?
The InChIKey is RPJLSKCEUCCSOG-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H26O4/c1-13(2)5-4-6-16(19)17(11-18)21-12-14-7-9-15(20-3)10-8-14/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol?
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol has a molecular weight of 294.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol is sourced from PubChem (CID 71425675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).