[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol

C39H48O11 — CID 102420194

IUPAC[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H](CO)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C39H48O11/c1-38(2)47-31-29(46-37-35(33(31)48-38)49-39(3,4)50-37)24-44-36-34(43-23-27-18-12-7-13-19-27)32(42-22-26-16-10-6-11-17-26)30(28(20-40)45-36)41-21-25-14-8-5-9-15-25/h5-19,28-37,40H,20-24H2,1-4H3/t28-,29-,30+,31+,32+,33+,34-,35-,36?,37-/m1/s1
InChIKeyKLPZUUQPOGPUJV-VHCOPUAZSA-N
MW692.80 g/mol
LogP4.87
Rot. Bonds13

About [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol

[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol (PubChem CID 102420194) has the molecular formula C39H48O11 and a molecular weight of 692.80 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol
PubChem CID102420194
Molecular FormulaC39H48O11
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H](CO)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C39H48O11/c1-38(2)47-31-29(46-37-35(33(31)48-38)49-39(3,4)50-37)24-44-36-34(43-23-27-18-12-7-13-19-27)32(42-22-26-16-10-6-11-17-26)30(28(20-40)45-36)41-21-25-14-8-5-9-15-25/h5-19,28-37,40H,20-24H2,1-4H3/t28-,29-,30+,31+,32+,33+,34-,35-,36?,37-/m1/s1
InChIKeyKLPZUUQPOGPUJV-VHCOPUAZSA-N
XLogP4.87
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol with MolForge

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Related Compounds

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
(2S,3S,4S,5R,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxepan-3-ol
CID 71618827
[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] acetate
CID 10462678
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 101236249
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
(1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 122208054
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
[(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 101221889
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol (CID 102420194) is [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H](CO)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol?
The InChIKey is KLPZUUQPOGPUJV-VHCOPUAZSA-N. The full InChI is InChI=1S/C39H48O11/c1-38(2)47-31-29(46-37-35(33(31)48-38)49-39(3,4)50-37)24-44-36-34(43-23-27-18-12-7-13-19-27)32(42-22-26-16-10-6-11-17-26)30(28(20-40)45-36)41-21-25-14-8-5-9-15-25/h5-19,28-37,40H,20-24H2,1-4H3/t28-,29-,30+,31+,32+,33+,34-,35-,36?,37-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol?
[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol has a molecular weight of 692.80 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methanol is sourced from PubChem (CID 102420194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).