(2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine

C44H54O11S — CID 10771589

About (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine

(2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine (PubChem CID 10771589) has the molecular formula C44H54O11S and a molecular weight of 790.97 g/mol. Its IUPAC name is (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine.

Molecular Properties

• Compound Name: (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine
• PubChem CID: 10771589
• Molecular Formula: C44H54O11S
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.34
• IUPAC Name: (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine
• SMILES: C/C=C1\S[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@@]1(C)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C44H54O11S/c1-7-33-44(6,48-27-32-35-36(52-42(2,3)51-35)38-40(49-32)54-43(4,5)53-38)55-41-39(56-33)37(47-25-30-21-15-10-16-22-30)34(46-24-29-19-13-9-14-20-29)31(50-41)26-45-23-28-17-11-8-12-18-28/h7-22,31-32,34-41H,23-27H2,1-6H3/b33-7-/t31-,32-,34-,35+,36+,37+,38-,39-,40-,41-,44-/m1/s1
• InChIKey: MTSAGULARGCPCX-PSYCEQLXSA-N
• XLogP: 7.26
• TPSA: 101.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine?

The IUPAC name of (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine (CID 10771589) is (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine.

What is the SMILES notation for (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine?

The canonical SMILES for (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine is C/C=C1\S[C@H]2[C@H](O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@@]1(C)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine?

The InChIKey is MTSAGULARGCPCX-PSYCEQLXSA-N. The full InChI is InChI=1S/C44H54O11S/c1-7-33-44(6,48-27-32-35-36(52-42(2,3)51-35)38-40(49-32)54-43(4,5)53-38)55-41-39(56-33)37(47-25-30-21-15-10-16-22-30)34(46-24-29-19-13-9-14-20-29)31(50-41)26-45-23-28-17-11-8-12-18-28/h7-22,31-32,34-41H,23-27H2,1-6H3/b33-7-/t31-,32-,34-,35+,36+,37+,38-,39-,40-,41-,44-/m1/s1.

What are the key properties of (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine?

(2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine has a molecular weight of 790.97 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,3R,4aR,6R,7R,8S,8aR)-2-ethylidene-3-methyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[[(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]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine is sourced from PubChem (CID 10771589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).