methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate

C24H32O6S — CID 155522747

IUPACmethyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(S[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O6S/c1-14-5-10-19-15(2)21(31-17-8-6-16(7-9-17)13-20(25)26-4)27-22-24(19)18(14)11-12-23(3,28-22)29-30-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyDAZIZFNYPAHFTE-NKBQRIFNSA-N
MW448.58 g/mol
LogP4.70
Rot. Bonds4

About methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate

methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate (PubChem CID 155522747) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate
PubChem CID155522747
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(S[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C24H32O6S/c1-14-5-10-19-15(2)21(31-17-8-6-16(7-9-17)13-20(25)26-4)27-22-24(19)18(14)11-12-23(3,28-22)29-30-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyDAZIZFNYPAHFTE-NKBQRIFNSA-N
XLogP4.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate (CID 155522747) is methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate is COC(=O)Cc1ccc(S[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.
What is the InChIKey of methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate?
The InChIKey is DAZIZFNYPAHFTE-NKBQRIFNSA-N. The full InChI is InChI=1S/C24H32O6S/c1-14-5-10-19-15(2)21(31-17-8-6-16(7-9-17)13-20(25)26-4)27-22-24(19)18(14)11-12-23(3,28-22)29-30-24/h6-9,14-15,18-19,21-22H,5,10-13H2,1-4H3/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1.
What are the key properties of methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate?
methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate has a molecular weight of 448.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]phenyl]acetate is sourced from PubChem (CID 155522747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).