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

C25H30O9S — CID 122546482

IUPAC1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESO=C(C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)C([C@@H]1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30O9S/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/h1-5,13-14,17-25H,6-12H2/t13-,14-,17+,18-,19+,20+,21?,22?,23+,24-,25?/m1/s1
InChIKeyRVWTWNBPYMVJSO-KAWACCKOSA-N
MW506.57 g/mol
LogP1.42
Rot. Bonds6

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

1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 122546482) has the molecular formula C25H30O9S and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
PubChem CID122546482
Molecular FormulaC25H30O9S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC Name1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESO=C(C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)C([C@@H]1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30O9S/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/h1-5,13-14,17-25H,6-12H2/t13-,14-,17+,18-,19+,20+,21?,22?,23+,24-,25?/m1/s1
InChIKeyRVWTWNBPYMVJSO-KAWACCKOSA-N
XLogP1.42
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 122546482) is 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is O=C(C[C@H]1CC[C@@H]2OC3C4O[C@@H]5C[C@H]4O[C@H]3[C@@H](O5)[C@H]2O1)C([C@@H]1CCOC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The InChIKey is RVWTWNBPYMVJSO-KAWACCKOSA-N. The full InChI is InChI=1S/C25H30O9S/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/h1-5,13-14,17-25H,6-12H2/t13-,14-,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,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 506.57 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 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,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 122546482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).