(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

C37H39ClO3 — CID 58403635

IUPAC(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESC=Cc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C37H39ClO3/c1-4-27-16-18-28(19-17-27)22-32-23-31(20-21-33(32)38)36-37(40-25-30-14-10-7-11-15-30)35(26(3)34(5-2)41-36)39-24-29-12-8-6-9-13-29/h4,6-21,23,26,34-37H,1,5,22,24-25H2,2-3H3/t26-,34-,35+,36+,37?/m1/s1
InChIKeyMKHDYJZVSQGWBC-YGGNESINSA-N
MW567.17 g/mol
LogP9.23
Rot. Bonds11

About (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (PubChem CID 58403635) has the molecular formula C37H39ClO3 and a molecular weight of 567.17 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
PubChem CID58403635
Molecular FormulaC37H39ClO3
Molecular Weight567.17 g/mol
Exact Mass566.26
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESC=Cc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C37H39ClO3/c1-4-27-16-18-28(19-17-27)22-32-23-31(20-21-33(32)38)36-37(40-25-30-14-10-7-11-15-30)35(26(3)34(5-2)41-36)39-24-29-12-8-6-9-13-29/h4,6-21,23,26,34-37H,1,5,22,24-25H2,2-3H3/t26-,34-,35+,36+,37?/m1/s1
InChIKeyMKHDYJZVSQGWBC-YGGNESINSA-N
XLogP9.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.17
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
CID 90086875
3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
CID 67471381
(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
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
CID 90308369
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (CID 58403635) is (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The InChIKey is MKHDYJZVSQGWBC-YGGNESINSA-N. The full InChI is InChI=1S/C37H39ClO3/c1-4-27-16-18-28(19-17-27)22-32-23-31(20-21-33(32)38)36-37(40-25-30-14-10-7-11-15-30)35(26(3)34(5-2)41-36)39-24-29-12-8-6-9-13-29/h4,6-21,23,26,34-37H,1,5,22,24-25H2,2-3H3/t26-,34-,35+,36+,37?/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane has a molecular weight of 567.17 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 58403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).