(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane

C31H39ClO5 — CID 118501616

IUPAC(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](C)[C@@H](CC)O[C@H]1c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C31H39ClO5/c1-5-15-34-29-21(4)28(7-3)37-30(31(29)35-16-6-2)23-10-13-27(32)24(19-23)18-22-8-11-25(12-9-22)36-26-14-17-33-20-26/h5-6,8-13,19,21,26,28-31H,1-2,7,14-18,20H2,3-4H3/t21-,26+,28-,29+,30+,31-/m1/s1
InChIKeyAUDBAZPVOUKBQX-AKIRZHQMSA-N
MW527.10 g/mol
LogP6.73
Rot. Bonds12

About (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane (PubChem CID 118501616) has the molecular formula C31H39ClO5 and a molecular weight of 527.10 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane
PubChem CID118501616
Molecular FormulaC31H39ClO5
Molecular Weight527.10 g/mol
Exact Mass526.25
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](C)[C@@H](CC)O[C@H]1c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C31H39ClO5/c1-5-15-34-29-21(4)28(7-3)37-30(31(29)35-16-6-2)23-10-13-27(32)24(19-23)18-22-8-11-25(12-9-22)36-26-14-17-33-20-26/h5-6,8-13,19,21,26,28-31H,1-2,7,14-18,20H2,3-4H3/t21-,26+,28-,29+,30+,31-/m1/s1
InChIKeyAUDBAZPVOUKBQX-AKIRZHQMSA-N
XLogP6.73
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.10
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane with MolForge

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Related Compounds

2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 155346428
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
[(2R,3R,4R,5S,6R)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163202739

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane (CID 118501616) is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane is C=CCO[C@@H]1[C@@H](OCC=C)[C@H](C)[C@@H](CC)O[C@H]1c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane?
The InChIKey is AUDBAZPVOUKBQX-AKIRZHQMSA-N. The full InChI is InChI=1S/C31H39ClO5/c1-5-15-34-29-21(4)28(7-3)37-30(31(29)35-16-6-2)23-10-13-27(32)24(19-23)18-22-8-11-25(12-9-22)36-26-14-17-33-20-26/h5-6,8-13,19,21,26,28-31H,1-2,7,14-18,20H2,3-4H3/t21-,26+,28-,29+,30+,31-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane?
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane has a molecular weight of 527.10 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane is sourced from PubChem (CID 118501616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).