(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine

C35H45NO7S — CID 134831113

IUPAC(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine
SMILESCOC1C(OCc2ccccc2)[C@H](N)C(C)O[C@H]1OC1C(OCc2ccccc2)[C@H](SC)OC(C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H45NO7S/c1-23-28(36)30(39-21-26-16-10-6-11-17-26)32(37-3)34(41-23)43-31-29(38-20-25-14-8-5-9-15-25)24(2)42-35(44-4)33(31)40-22-27-18-12-7-13-19-27/h5-19,23-24,28-35H,20-22,36H2,1-4H3/t23?,24?,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1
InChIKeyMQRIEMDALCQRFV-DWILDNGESA-N
MW623.81 g/mol
LogP5.32
Rot. Bonds13

About (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine

(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine (PubChem CID 134831113) has the molecular formula C35H45NO7S and a molecular weight of 623.81 g/mol. Its IUPAC name is (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine.

Molecular Properties

Compound Name(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine
PubChem CID134831113
Molecular FormulaC35H45NO7S
Molecular Weight623.81 g/mol
Exact Mass623.29
IUPAC Name(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine
SMILESCOC1C(OCc2ccccc2)[C@H](N)C(C)O[C@H]1OC1C(OCc2ccccc2)[C@H](SC)OC(C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H45NO7S/c1-23-28(36)30(39-21-26-16-10-6-11-17-26)32(37-3)34(41-23)43-31-29(38-20-25-14-8-5-9-15-25)24(2)42-35(44-4)33(31)40-22-27-18-12-7-13-19-27/h5-19,23-24,28-35H,20-22,36H2,1-4H3/t23?,24?,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1
InChIKeyMQRIEMDALCQRFV-DWILDNGESA-N
XLogP5.32
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine with MolForge

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Related Compounds

(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
CID 134831161
(2R,3R,4S,5R)-5-methoxy-2-methyl-4,6-bis(phenylmethoxy)oxan-3-amine
CID 71313766
(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 11766545
(2S,3R,4R,5S,6S)-3,4-dimethoxy-2-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxane
CID 10259312
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-methyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 24827705
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 14131772

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine?
The IUPAC name of (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine (CID 134831113) is (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine.
What is the SMILES notation for (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine?
The canonical SMILES for (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine is COC1C(OCc2ccccc2)[C@H](N)C(C)O[C@H]1OC1C(OCc2ccccc2)[C@H](SC)OC(C)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine?
The InChIKey is MQRIEMDALCQRFV-DWILDNGESA-N. The full InChI is InChI=1S/C35H45NO7S/c1-23-28(36)30(39-21-26-16-10-6-11-17-26)32(37-3)34(41-23)43-31-29(38-20-25-14-8-5-9-15-25)24(2)42-35(44-4)33(31)40-22-27-18-12-7-13-19-27/h5-19,23-24,28-35H,20-22,36H2,1-4H3/t23?,24?,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1.
What are the key properties of (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine?
(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine has a molecular weight of 623.81 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine is sourced from PubChem (CID 134831113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).