(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one

C39H61IO11S — CID 144858226

IUPAC(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
SMILESC=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCO[C@H]6C)CCC2O[C@H]5C4O3)C1.C=C1CO[C@@H](CC)CC1C.CC(O)COSI
InChIInChI=1S/C27H38O8.C9H16O.C3H7IO2S/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(28)10-16-6-8-29-15(16)2;1-4-9-5-7(2)8(3)6-10-9;1-3(5)2-6-7-4/h15-16,18-26H,1,3-13H2,2H3;7,9H,3-6H2,1-2H3;3,5H,2H2,1H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-;7?,9-;/m00./s1
InChIKeyISJGESSGKHVRFF-HWFGETPLSA-N
MW864.88 g/mol
LogP6.61
Rot. Bonds11

About (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one

(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one (PubChem CID 144858226) has the molecular formula C39H61IO11S and a molecular weight of 864.88 g/mol. Its IUPAC name is (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
PubChem CID144858226
Molecular FormulaC39H61IO11S
Molecular Weight864.88 g/mol
Exact Mass864.30
IUPAC Name(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
SMILESC=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCO[C@H]6C)CCC2O[C@H]5C4O3)C1.C=C1CO[C@@H](CC)CC1C.CC(O)COSI
InChIInChI=1S/C27H38O8.C9H16O.C3H7IO2S/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(28)10-16-6-8-29-15(16)2;1-4-9-5-7(2)8(3)6-10-9;1-3(5)2-6-7-4/h15-16,18-26H,1,3-13H2,2H3;7,9H,3-6H2,1-2H3;3,5H,2H2,1H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-;7?,9-;/m00./s1
InChIKeyISJGESSGKHVRFF-HWFGETPLSA-N
XLogP6.61
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.88
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The IUPAC name of (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one (CID 144858226) is (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one.
What is the SMILES notation for (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The canonical SMILES for (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one is C=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCO[C@H]6C)CCC2O[C@H]5C4O3)C1.C=C1CO[C@@H](CC)CC1C.CC(O)COSI.
What is the InChIKey of (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The InChIKey is ISJGESSGKHVRFF-HWFGETPLSA-N. The full InChI is InChI=1S/C27H38O8.C9H16O.C3H7IO2S/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(28)10-16-6-8-29-15(16)2;1-4-9-5-7(2)8(3)6-10-9;1-3(5)2-6-7-4/h15-16,18-26H,1,3-13H2,2H3;7,9H,3-6H2,1-2H3;3,5H,2H2,1H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-;7?,9-;/m00./s1.
What are the key properties of (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one has a molecular weight of 864.88 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 144858226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).