[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

C32H39ClO5 — CID 90148219

IUPAC[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4CC5(CCC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C32H39ClO5/c1-5-28-19(2)29(36-20(3)34)31(37-21(4)35)30(38-28)24-11-12-27(33)25(16-24)15-22-7-9-23(10-8-22)26-17-32(18-26)13-6-14-32/h7-12,16,19,26,28-31H,5-6,13-15,17-18H2,1-4H3/t19-,28-,29+,30?,31-/m1/s1
InChIKeyWARNZQNARNZYAC-WXRJDTRWSA-N
MW539.11 g/mol
LogP7.33
Rot. Bonds7

About [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 90148219) has the molecular formula C32H39ClO5 and a molecular weight of 539.11 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID90148219
Molecular FormulaC32H39ClO5
Molecular Weight539.11 g/mol
Exact Mass538.25
IUPAC Name[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4CC5(CCC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C32H39ClO5/c1-5-28-19(2)29(36-20(3)34)31(37-21(4)35)30(38-28)24-11-12-27(33)25(16-24)15-22-7-9-23(10-8-22)26-17-32(18-26)13-6-14-32/h7-12,16,19,26,28-31H,5-6,13-15,17-18H2,1-4H3/t19-,28-,29+,30?,31-/m1/s1
InChIKeyWARNZQNARNZYAC-WXRJDTRWSA-N
XLogP7.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.11
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148244
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160920966
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane
CID 161021744
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 66582812
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
CID 126549195
[(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
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (CID 90148219) is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4CC5(CCC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is WARNZQNARNZYAC-WXRJDTRWSA-N. The full InChI is InChI=1S/C32H39ClO5/c1-5-28-19(2)29(36-20(3)34)31(37-21(4)35)30(38-28)24-11-12-27(33)25(16-24)15-22-7-9-23(10-8-22)26-17-32(18-26)13-6-14-32/h7-12,16,19,26,28-31H,5-6,13-15,17-18H2,1-4H3/t19-,28-,29+,30?,31-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 539.11 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 90148219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).