4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide

C32H48O12S — CID 10394557

IUPAC4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide
SMILESC[C@H]1[C@@H](C2OS(=O)(=O)OC2[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H48O12S/c1-15-7-9-21-17(3)23(35-27-31(21)19(15)11-13-29(5,37-27)41-43-31)25-26(40-45(33,34)39-25)24-18(4)22-10-8-16(2)20-12-14-30(6)38-28(36-24)32(20,22)44-42-30/h15-28H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25?,26?,27-,28-,29+,30+,31-,32-/m1/s1
InChIKeyMNIVAFFNDPDHIT-IGJCTSECSA-N
MW656.79 g/mol
LogP4.52
Rot. Bonds2

About 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide

4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 10394557) has the molecular formula C32H48O12S and a molecular weight of 656.79 g/mol. Its IUPAC name is 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID10394557
Molecular FormulaC32H48O12S
Molecular Weight656.79 g/mol
Exact Mass656.29
IUPAC Name4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide
SMILESC[C@H]1[C@@H](C2OS(=O)(=O)OC2[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H48O12S/c1-15-7-9-21-17(3)23(35-27-31(21)19(15)11-13-29(5,37-27)41-43-31)25-26(40-45(33,34)39-25)24-18(4)22-10-8-16(2)20-12-14-30(6)38-28(36-24)32(20,22)44-42-30/h15-28H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25?,26?,27-,28-,29+,30+,31-,32-/m1/s1
InChIKeyMNIVAFFNDPDHIT-IGJCTSECSA-N
XLogP4.52
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide (CID 10394557) is 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide is C[C@H]1[C@@H](C2OS(=O)(=O)OC2[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is MNIVAFFNDPDHIT-IGJCTSECSA-N. The full InChI is InChI=1S/C32H48O12S/c1-15-7-9-21-17(3)23(35-27-31(21)19(15)11-13-29(5,37-27)41-43-31)25-26(40-45(33,34)39-25)24-18(4)22-10-8-16(2)20-12-14-30(6)38-28(36-24)32(20,22)44-42-30/h15-28H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25?,26?,27-,28-,29+,30+,31-,32-/m1/s1.
What are the key properties of 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide?
4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 656.79 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 10394557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).