1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol

C25H32O9S — CID 122546449

IUPAC1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol
SMILESO=S(=O)(c1ccccc1)C(C(O)CC1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)[C@@H]1CCOC1
InChIInChI=1S/C25H32O9S/c26-16(25(13-8-9-29-12-13)35(27,28)15-4-2-1-3-5-15)10-14-6-7-17-20(30-14)23-24-22(31-17)21-18(32-24)11-19(33-21)34-23/h1-5,13-14,16-26H,6-12H2/t13-,14?,16?,17+,18-,19+,20+,21?,22?,23+,24-,25?/m1/s1
InChIKeyKEMGYEKJVMELTG-DYYLKZNYSA-N
MW508.59 g/mol
LogP1.21
Rot. Bonds6

About 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol

1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol (PubChem CID 122546449) has the molecular formula C25H32O9S and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol
PubChem CID122546449
Molecular FormulaC25H32O9S
Molecular Weight508.59 g/mol
Exact Mass508.18
IUPAC Name1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol
SMILESO=S(=O)(c1ccccc1)C(C(O)CC1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)[C@@H]1CCOC1
InChIInChI=1S/C25H32O9S/c26-16(25(13-8-9-29-12-13)35(27,28)15-4-2-1-3-5-15)10-14-6-7-17-20(30-14)23-24-22(31-17)21-18(32-24)11-19(33-21)34-23/h1-5,13-14,16-26H,6-12H2/t13-,14?,16?,17+,18-,19+,20+,21?,22?,23+,24-,25?/m1/s1
InChIKeyKEMGYEKJVMELTG-DYYLKZNYSA-N
XLogP1.21
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol (CID 122546449) is 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol is O=S(=O)(c1ccccc1)C(C(O)CC1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)[C@@H]1CCOC1.
What is the InChIKey of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol?
The InChIKey is KEMGYEKJVMELTG-DYYLKZNYSA-N. The full InChI is InChI=1S/C25H32O9S/c26-16(25(13-8-9-29-12-13)35(27,28)15-4-2-1-3-5-15)10-14-6-7-17-20(30-14)23-24-22(31-17)21-18(32-24)11-19(33-21)34-23/h1-5,13-14,16-26H,6-12H2/t13-,14?,16?,17+,18-,19+,20+,21?,22?,23+,24-,25?/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol?
1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol has a molecular weight of 508.59 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol is sourced from PubChem (CID 122546449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).