(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane

C40H48O3S — CID 58239034

IUPAC(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
SMILESCC[C@H]1S[C@@H](c2cc(Cc3ccc(C(C)C)cc3)c(C)cc2OC)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C40H48O3S/c1-7-37-29(5)38(42-25-31-14-10-8-11-15-31)39(43-26-32-16-12-9-13-17-32)40(44-37)35-24-34(28(4)22-36(35)41-6)23-30-18-20-33(21-19-30)27(2)3/h8-22,24,27,29,37-40H,7,23,25-26H2,1-6H3/t29-,37-,38+,39?,40+/m1/s1
InChIKeyXXEQBBGFJJPMMY-JHYWHQBVSA-N
MW608.89 g/mol
LogP10.09
Rot. Bonds12

About (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane

(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane (PubChem CID 58239034) has the molecular formula C40H48O3S and a molecular weight of 608.89 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
PubChem CID58239034
Molecular FormulaC40H48O3S
Molecular Weight608.89 g/mol
Exact Mass608.33
IUPAC Name(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
SMILESCC[C@H]1S[C@@H](c2cc(Cc3ccc(C(C)C)cc3)c(C)cc2OC)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C40H48O3S/c1-7-37-29(5)38(42-25-31-14-10-8-11-15-31)39(43-26-32-16-12-9-13-17-32)40(44-37)35-24-34(28(4)22-36(35)41-6)23-30-18-20-33(21-19-30)27(2)3/h8-22,24,27,29,37-40H,7,23,25-26H2,1-6H3/t29-,37-,38+,39?,40+/m1/s1
InChIKeyXXEQBBGFJJPMMY-JHYWHQBVSA-N
XLogP10.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
CID 58239056
(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
CID 58239044
2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 58239023
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202899
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
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
6-methoxy-7-phenylmethoxy-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3487799
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane (CID 58239034) is (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane is CC[C@H]1S[C@@H](c2cc(Cc3ccc(C(C)C)cc3)c(C)cc2OC)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The InChIKey is XXEQBBGFJJPMMY-JHYWHQBVSA-N. The full InChI is InChI=1S/C40H48O3S/c1-7-37-29(5)38(42-25-31-14-10-8-11-15-31)39(43-26-32-16-12-9-13-17-32)40(44-37)35-24-34(28(4)22-36(35)41-6)23-30-18-20-33(21-19-30)27(2)3/h8-22,24,27,29,37-40H,7,23,25-26H2,1-6H3/t29-,37-,38+,39?,40+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane has a molecular weight of 608.89 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane is sourced from PubChem (CID 58239034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).