4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol

C29H39ClO4 — CID 70986712

IUPAC4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)C=C(OCCCC)C1O
InChIInChI=1S/C29H39ClO4/c1-4-7-15-32-20-28-29(31)27(33-16-8-5-2)19-26(34-28)23-13-14-25(30)24(18-23)17-22-11-9-21(6-3)10-12-22/h9-14,18-19,26,28-29,31H,4-8,15-17,20H2,1-3H3
InChIKeyKTVSDOMCHZHAKT-UHFFFAOYSA-N
MW487.08 g/mol
LogP6.81
Rot. Bonds13

About 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol

4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 70986712) has the molecular formula C29H39ClO4 and a molecular weight of 487.08 g/mol. Its IUPAC name is 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol
PubChem CID70986712
Molecular FormulaC29H39ClO4
Molecular Weight487.08 g/mol
Exact Mass486.25
IUPAC Name4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)C=C(OCCCC)C1O
InChIInChI=1S/C29H39ClO4/c1-4-7-15-32-20-28-29(31)27(33-16-8-5-2)19-26(34-28)23-13-14-25(30)24(18-23)17-22-11-9-21(6-3)10-12-22/h9-14,18-19,26,28-29,31H,4-8,15-17,20H2,1-3H3
InChIKeyKTVSDOMCHZHAKT-UHFFFAOYSA-N
XLogP6.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 70650758
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol (CID 70986712) is 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol is CCCCOCC1OC(c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)C=C(OCCCC)C1O.
What is the InChIKey of 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is KTVSDOMCHZHAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO4/c1-4-7-15-32-20-28-29(31)27(33-16-8-5-2)19-26(34-28)23-13-14-25(30)24(18-23)17-22-11-9-21(6-3)10-12-22/h9-14,18-19,26,28-29,31H,4-8,15-17,20H2,1-3H3.
What are the key properties of 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol?
4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 487.08 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 70986712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).