(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane

C21H34O3 — CID 11175036

IUPAC(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane
SMILESCCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C21H34O3/c1-4-6-8-9-20-18(16-21(24-20)23-14-7-5-2)15-17-10-12-19(22-3)13-11-17/h10-13,18,20-21H,4-9,14-16H2,1-3H3/t18-,20+,21?/m0/s1
InChIKeyCIEMSHBGTWRLFN-PALXJHBUSA-N
MW334.50 g/mol
LogP5.37
Rot. Bonds11

About (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane

(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane (PubChem CID 11175036) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane.

Molecular Properties

Compound Name(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane
PubChem CID11175036
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane
SMILESCCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C21H34O3/c1-4-6-8-9-20-18(16-21(24-20)23-14-7-5-2)15-17-10-12-19(22-3)13-11-17/h10-13,18,20-21H,4-9,14-16H2,1-3H3/t18-,20+,21?/m0/s1
InChIKeyCIEMSHBGTWRLFN-PALXJHBUSA-N
XLogP5.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-5-butoxy-3-[(2-methylphenyl)methyl]-2-pentyloxolane
CID 101139368
(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
CID 101097713
(2R,3R,4R,5R)-5-decyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol
CID 100962299
(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
CID 102188992
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
CID 57282111
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
[(2R,3R,4S,5R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4,5-di(tetradecoxy)oxan-2-yl]methanol
CID 69040178
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
4-ethyl-2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 79423001
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane?
The IUPAC name of (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane (CID 11175036) is (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane.
What is the SMILES notation for (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane?
The canonical SMILES for (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane is CCCCC[C@H]1OC(OCCCC)C[C@@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane?
The InChIKey is CIEMSHBGTWRLFN-PALXJHBUSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-6-8-9-20-18(16-21(24-20)23-14-7-5-2)15-17-10-12-19(22-3)13-11-17/h10-13,18,20-21H,4-9,14-16H2,1-3H3/t18-,20+,21?/m0/s1.
What are the key properties of (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane?
(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane has a molecular weight of 334.50 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane is sourced from PubChem (CID 11175036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).