(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol

C38H54O13 — CID 122398675

IUPAC(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](OC)O[C@H]3C)C[C@H]2O[C@@H]2C[C@H](O)[C@H](OCc3ccc(OC)cc3)[C@@H](C)O2)cc1
InChIInChI=1S/C38H54O13/c1-21-32(43-19-24-9-13-26(40-6)14-10-24)28(39)17-30(45-21)48-29-18-31(46-22(2)33(29)44-20-25-11-15-27(41-7)16-12-25)49-34-23(3)47-37(42-8)36-35(34)50-38(4,5)51-36/h9-16,21-23,28-37,39H,17-20H2,1-8H3/t21-,22-,23+,28+,29-,30-,31+,32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyYZQPQSDVJBYUGP-DMBKALPTSA-N
MW718.84 g/mol
LogP4.49
Rot. Bonds13

About (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol

(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol (PubChem CID 122398675) has the molecular formula C38H54O13 and a molecular weight of 718.84 g/mol. Its IUPAC name is (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol
PubChem CID122398675
Molecular FormulaC38H54O13
Molecular Weight718.84 g/mol
Exact Mass718.36
IUPAC Name(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](OC)O[C@H]3C)C[C@H]2O[C@@H]2C[C@H](O)[C@H](OCc3ccc(OC)cc3)[C@@H](C)O2)cc1
InChIInChI=1S/C38H54O13/c1-21-32(43-19-24-9-13-26(40-6)14-10-24)28(39)17-30(45-21)48-29-18-31(46-22(2)33(29)44-20-25-11-15-27(41-7)16-12-25)49-34-23(3)47-37(42-8)36-35(34)50-38(4,5)51-36/h9-16,21-23,28-37,39H,17-20H2,1-8H3/t21-,22-,23+,28+,29-,30-,31+,32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyYZQPQSDVJBYUGP-DMBKALPTSA-N
XLogP4.49
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol with MolForge

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Related Compounds

(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-6-methyloxane-2,4-diol
CID 122398669
(3aR,4S,6S,7S,7aR)-7-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 165072117
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101433851
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-ol
CID 171126123
4-(4-methoxyphenoxy)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134941738
(2R,4S,5R)-2-[[(4R,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5,6-trimethyloxan-3-ol
CID 163994705
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol?
The IUPAC name of (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol (CID 122398675) is (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol.
What is the SMILES notation for (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol?
The canonical SMILES for (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol is COc1ccc(CO[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](OC)O[C@H]3C)C[C@H]2O[C@@H]2C[C@H](O)[C@H](OCc3ccc(OC)cc3)[C@@H](C)O2)cc1.
What is the InChIKey of (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol?
The InChIKey is YZQPQSDVJBYUGP-DMBKALPTSA-N. The full InChI is InChI=1S/C38H54O13/c1-21-32(43-19-24-9-13-26(40-6)14-10-24)28(39)17-30(45-21)48-29-18-31(46-22(2)33(29)44-20-25-11-15-27(41-7)16-12-25)49-34-23(3)47-37(42-8)36-35(34)50-38(4,5)51-36/h9-16,21-23,28-37,39H,17-20H2,1-8H3/t21-,22-,23+,28+,29-,30-,31+,32-,33-,34+,35-,36-,37-/m1/s1.
What are the key properties of (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol?
(2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol has a molecular weight of 718.84 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6R)-6-[(2R,3R,4R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-2-methyloxan-4-ol is sourced from PubChem (CID 122398675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).