[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone

C37H40O6 — CID 58133498

IUPAC[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H40O6/c1-4-33-27(2)34(41-25-29-16-10-6-11-17-29)36(42-26-30-18-12-7-13-19-30)37(39-3,43-33)35(38)31-20-22-32(23-21-31)40-24-28-14-8-5-9-15-28/h5-23,27,33-34,36H,4,24-26H2,1-3H3/t27-,33-,34+,36-,37+/m1/s1
InChIKeyKCBCOFBKGIYQHB-FQGWJKIFSA-N
MW580.72 g/mol
LogP7.41
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone

[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone (PubChem CID 58133498) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone
PubChem CID58133498
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H40O6/c1-4-33-27(2)34(41-25-29-16-10-6-11-17-29)36(42-26-30-18-12-7-13-19-30)37(39-3,43-33)35(38)31-20-22-32(23-21-31)40-24-28-14-8-5-9-15-28/h5-23,27,33-34,36H,4,24-26H2,1-3H3/t27-,33-,34+,36-,37+/m1/s1
InChIKeyKCBCOFBKGIYQHB-FQGWJKIFSA-N
XLogP7.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4S,5R,6R)-6-ethyl-2-hydroxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-phenylmethanone;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol
CID 123191024
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 154726746
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]
CID 90441634
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
CID 90441578
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905883
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
4-phenylmethoxybenzoic acid
CID 68896574
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone (CID 58133498) is [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone is CC[C@H]1O[C@@](OC)(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone?
The InChIKey is KCBCOFBKGIYQHB-FQGWJKIFSA-N. The full InChI is InChI=1S/C37H40O6/c1-4-33-27(2)34(41-25-29-16-10-6-11-17-29)36(42-26-30-18-12-7-13-19-30)37(39-3,43-33)35(38)31-20-22-32(23-21-31)40-24-28-14-8-5-9-15-28/h5-23,27,33-34,36H,4,24-26H2,1-3H3/t27-,33-,34+,36-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone?
[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone has a molecular weight of 580.72 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 58133498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).