(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane

C21H34O2 — CID 101139368

IUPAC(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane
SMILESCCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccccc1C
InChIInChI=1S/C21H34O2/c1-4-6-8-13-20-19(15-18-12-10-9-11-17(18)3)16-21(23-20)22-14-7-5-2/h9-12,19-21H,4-8,13-16H2,1-3H3/t19-,20+,21?/m0/s1
InChIKeyMNPPIFBLUHKZGM-MCOCGALXSA-N
MW318.50 g/mol
LogP5.67
Rot. Bonds10

About (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane

(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane (PubChem CID 101139368) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane.

Molecular Properties

Compound Name(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane
PubChem CID101139368
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane
SMILESCCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccccc1C
InChIInChI=1S/C21H34O2/c1-4-6-8-13-20-19(15-18-12-10-9-11-17(18)3)16-21(23-20)22-14-7-5-2/h9-12,19-21H,4-8,13-16H2,1-3H3/t19-,20+,21?/m0/s1
InChIKeyMNPPIFBLUHKZGM-MCOCGALXSA-N
XLogP5.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane
CID 11175036
(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
CID 101097713
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
1-methyl-2-[(2-methylcyclobutyl)methyl]benzene
CID 163743067
1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium
CID 19835756
1-methyl-2-pentylbenzene
CID 524553
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
(2S,3S)-5-ethoxy-3-methyl-2-(6-phenylmethoxyhexyl)oxolane
CID 101462232
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane?
The IUPAC name of (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane (CID 101139368) is (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane.
What is the SMILES notation for (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane?
The canonical SMILES for (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane is CCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccccc1C.
What is the InChIKey of (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane?
The InChIKey is MNPPIFBLUHKZGM-MCOCGALXSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-6-8-13-20-19(15-18-12-10-9-11-17(18)3)16-21(23-20)22-14-7-5-2/h9-12,19-21H,4-8,13-16H2,1-3H3/t19-,20+,21?/m0/s1.
What are the key properties of (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane?
(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane has a molecular weight of 318.50 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane is sourced from PubChem (CID 101139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).