(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C44H54O6 — CID 102257251

IUPAC(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H54O6/c1-32(2)38-25-24-33(3)26-39(38)49-44-43(48-30-37-22-14-7-15-23-37)42(47-29-36-20-12-6-13-21-36)41(46-28-35-18-10-5-11-19-35)40(50-44)31-45-27-34-16-8-4-9-17-34/h4-23,32-33,38-44H,24-31H2,1-3H3/t33-,38+,39-,40+,41+,42-,43+,44?/m0/s1
InChIKeyDXRHYGQPOBZBGC-SWBOGYOISA-N
MW678.91 g/mol
LogP9.16
Rot. Bonds16

About (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 102257251) has the molecular formula C44H54O6 and a molecular weight of 678.91 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID102257251
Molecular FormulaC44H54O6
Molecular Weight678.91 g/mol
Exact Mass678.39
IUPAC Name(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H54O6/c1-32(2)38-25-24-33(3)26-39(38)49-44-43(48-30-37-22-14-7-15-23-37)42(47-29-36-20-12-6-13-21-36)41(46-28-35-18-10-5-11-19-35)40(50-44)31-45-27-34-16-8-4-9-17-34/h4-23,32-33,38-44H,24-31H2,1-3H3/t33-,38+,39-,40+,41+,42-,43+,44?/m0/s1
InChIKeyDXRHYGQPOBZBGC-SWBOGYOISA-N
XLogP9.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101445116
(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255080
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 102257251) is (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is DXRHYGQPOBZBGC-SWBOGYOISA-N. The full InChI is InChI=1S/C44H54O6/c1-32(2)38-25-24-33(3)26-39(38)49-44-43(48-30-37-22-14-7-15-23-37)42(47-29-36-20-12-6-13-21-36)41(46-28-35-18-10-5-11-19-35)40(50-44)31-45-27-34-16-8-4-9-17-34/h4-23,32-33,38-44H,24-31H2,1-3H3/t33-,38+,39-,40+,41+,42-,43+,44?/m0/s1.
What are the key properties of (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 678.91 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 102257251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).