(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol

C15H22O3 — CID 102442561

IUPAC(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol
SMILESC=C[C@H](C[C@@H](O)C(C)C)Oc1ccc(OC)cc1
InChIInChI=1S/C15H22O3/c1-5-12(10-15(16)11(2)3)18-14-8-6-13(17-4)7-9-14/h5-9,11-12,15-16H,1,10H2,2-4H3/t12-,15-/m1/s1
InChIKeyPCEZAOHEEQDPBR-IUODEOHRSA-N
MW250.34 g/mol
LogP3.04
Rot. Bonds7

About (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol

(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol (PubChem CID 102442561) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol
PubChem CID102442561
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol
SMILESC=C[C@H](C[C@@H](O)C(C)C)Oc1ccc(OC)cc1
InChIInChI=1S/C15H22O3/c1-5-12(10-15(16)11(2)3)18-14-8-6-13(17-4)7-9-14/h5-9,11-12,15-16H,1,10H2,2-4H3/t12-,15-/m1/s1
InChIKeyPCEZAOHEEQDPBR-IUODEOHRSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-hex-1-en-3-yl]oxy-4-methoxybenzene
CID 11321707
1-[4-(4-methoxyphenyl)phenoxy]ethanol
CID 19939691
1-(4-methoxyphenoxy)propane-1,3-diol
CID 19593615
anisole;1-phenoxyethanol
CID 143208941
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 139262042
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenoxy)hept-1-en-4-ol
CID 102042788

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol?
The IUPAC name of (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol (CID 102442561) is (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol is C=C[C@H](C[C@@H](O)C(C)C)Oc1ccc(OC)cc1.
What is the InChIKey of (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol?
The InChIKey is PCEZAOHEEQDPBR-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-12(10-15(16)11(2)3)18-14-8-6-13(17-4)7-9-14/h5-9,11-12,15-16H,1,10H2,2-4H3/t12-,15-/m1/s1.
What are the key properties of (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol?
(3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol has a molecular weight of 250.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-methoxyphenoxy)-2-methylhept-6-en-3-ol is sourced from PubChem (CID 102442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).