(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane

C41H63ClO6 — CID 89036733

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
SMILESC=CC[C@@]1(c2cc(Cc3ccc(CC)cc3)c(Cl)cc2OC)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C41H63ClO6/c1-8-14-23-44-30-37-38(45-24-15-9-2)39(46-25-16-10-3)40(47-26-17-11-4)41(48-37,22-12-5)34-28-33(35(42)29-36(34)43-7)27-32-20-18-31(13-6)19-21-32/h12,18-21,28-29,37-40H,5,8-11,13-17,22-27,30H2,1-4,6-7H3/t37-,38-,39+,40-,41+/m1/s1
InChIKeyRCYWIQZYOSCWQP-WEOXEBIHSA-N
MW687.40 g/mol
LogP10.04
Rot. Bonds24

About (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane

(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane (PubChem CID 89036733) has the molecular formula C41H63ClO6 and a molecular weight of 687.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
PubChem CID89036733
Molecular FormulaC41H63ClO6
Molecular Weight687.40 g/mol
Exact Mass686.43
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
SMILESC=CC[C@@]1(c2cc(Cc3ccc(CC)cc3)c(Cl)cc2OC)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C41H63ClO6/c1-8-14-23-44-30-37-38(45-24-15-9-2)39(46-25-16-10-3)40(47-26-17-11-4)41(48-37,22-12-5)34-28-33(35(42)29-36(34)43-7)27-32-20-18-31(13-6)19-21-32/h12,18-21,28-29,37-40H,5,8-11,13-17,22-27,30H2,1-4,6-7H3/t37-,38-,39+,40-,41+/m1/s1
InChIKeyRCYWIQZYOSCWQP-WEOXEBIHSA-N
XLogP10.04
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.40
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
CID 70855589
(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,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481
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
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
CID 118086842
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
4-butoxy-2-(butoxymethyl)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-3-ol
CID 70986712
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane (CID 89036733) is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane is C=CC[C@@]1(c2cc(Cc3ccc(CC)cc3)c(Cl)cc2OC)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane?
The InChIKey is RCYWIQZYOSCWQP-WEOXEBIHSA-N. The full InChI is InChI=1S/C41H63ClO6/c1-8-14-23-44-30-37-38(45-24-15-9-2)39(46-25-16-10-3)40(47-26-17-11-4)41(48-37,22-12-5)34-28-33(35(42)29-36(34)43-7)27-32-20-18-31(13-6)19-21-32/h12,18-21,28-29,37-40H,5,8-11,13-17,22-27,30H2,1-4,6-7H3/t37-,38-,39+,40-,41+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane?
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane has a molecular weight of 687.40 g/mol, XLogP of 10.04, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane is sourced from PubChem (CID 89036733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).