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

C32H40O10 — CID 11124755

IUPAC(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CO[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C32H40O10/c1-31(2)39-27-24(38-30-29(28(27)40-31)41-32(3,4)42-30)19-35-25-15-22(33)26(36-17-21-13-9-6-10-14-21)23(37-25)18-34-16-20-11-7-5-8-12-20/h5-14,23-30H,15-19H2,1-4H3/t23-,24-,25+,26-,27+,28+,29-,30?/m1/s1
InChIKeyXPMRTBOPYNCXDD-FMSZDIHSSA-N
MW584.66 g/mol
LogP3.89
Rot. Bonds10

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

(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one (PubChem CID 11124755) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one.

Molecular Properties

Compound Name(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one
PubChem CID11124755
Molecular FormulaC32H40O10
Molecular Weight584.66 g/mol
Exact Mass584.26
IUPAC Name(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CO[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C32H40O10/c1-31(2)39-27-24(38-30-29(28(27)40-31)41-32(3,4)42-30)19-35-25-15-22(33)26(36-17-21-13-9-6-10-14-21)23(37-25)18-34-16-20-11-7-5-8-12-20/h5-14,23-30H,15-19H2,1-4H3/t23-,24-,25+,26-,27+,28+,29-,30?/m1/s1
InChIKeyXPMRTBOPYNCXDD-FMSZDIHSSA-N
XLogP3.89
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one 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
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(1S,2S,6R,8R,9R)-8-[[(3aS,5R,6R,7S,7aS)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 102216834
(2R,3S,6R)-2-(phenylmethoxymethyl)-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]-3,6-dihydro-2H-pyran-3-ol
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[(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
(1S,6R,9S)-8-[[(2S,4S,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 90693009
methyl (2R,3R,4S,5S,6R)-3,4,5-tris(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]oxane-2-carboxylate
CID 11331903
(1S,2R,6R,8R,9S)-8-[(Z)-2-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one?
The IUPAC name of (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one (CID 11124755) is (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one.
What is the SMILES notation for (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one?
The canonical SMILES for (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CO[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one?
The InChIKey is XPMRTBOPYNCXDD-FMSZDIHSSA-N. The full InChI is InChI=1S/C32H40O10/c1-31(2)39-27-24(38-30-29(28(27)40-31)41-32(3,4)42-30)19-35-25-15-22(33)26(36-17-21-13-9-6-10-14-21)23(37-25)18-34-16-20-11-7-5-8-12-20/h5-14,23-30H,15-19H2,1-4H3/t23-,24-,25+,26-,27+,28+,29-,30?/m1/s1.
What are the key properties of (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one?
(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one has a molecular weight of 584.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one is sourced from PubChem (CID 11124755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).