(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

C25H34O9 — CID 101357896

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@H]1C=C[C@H](O)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H34O9/c1-24(2)31-20-18(30-23-22(21(20)32-24)33-25(3,4)34-23)14-28-19-11-10-16(26)17(29-19)13-27-12-15-8-6-5-7-9-15/h5-11,16-23,26H,12-14H2,1-4H3/t16-,17+,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyRTZBVHGBQPBZSO-KSEREMFGSA-N
MW478.54 g/mol
LogP2.26
Rot. Bonds7

About (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

(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 (PubChem CID 101357896) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101357896
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@H]1C=C[C@H](O)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H34O9/c1-24(2)31-20-18(30-23-22(21(20)32-24)33-25(3,4)34-23)14-28-19-11-10-16(26)17(29-19)13-27-12-15-8-6-5-7-9-15/h5-11,16-23,26H,12-14H2,1-4H3/t16-,17+,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyRTZBVHGBQPBZSO-KSEREMFGSA-N
XLogP2.26
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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(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
(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
(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,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
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
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(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
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(2R,3S,6R)-6-phenoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 66554793
(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 101336247
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 101357896) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@H]1C=C[C@H](O)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is RTZBVHGBQPBZSO-KSEREMFGSA-N. The full InChI is InChI=1S/C25H34O9/c1-24(2)31-20-18(30-23-22(21(20)32-24)33-25(3,4)34-23)14-28-19-11-10-16(26)17(29-19)13-27-12-15-8-6-5-7-9-15/h5-11,16-23,26H,12-14H2,1-4H3/t16-,17+,18+,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.54 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101357896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).