(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H26O5S — CID 90739707

IUPAC(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2C(C)(Sc3ccccc3)C(=O)OC3OC4(C)CCC1C32OO4
InChIInChI=1S/C21H26O5S/c1-13-9-10-16-20(3,27-14-7-5-4-6-8-14)17(22)23-18-21(16)15(13)11-12-19(2,24-18)25-26-21/h4-8,13,15-16,18H,9-12H2,1-3H3/t13-,15?,16+,18?,19?,20?,21?/m1/s1
InChIKeyJNJOONAEDCWHPD-ZIYQNATDSA-N
MW390.50 g/mol
LogP4.31
Rot. Bonds2

About (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 90739707) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID90739707
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2C(C)(Sc3ccccc3)C(=O)OC3OC4(C)CCC1C32OO4
InChIInChI=1S/C21H26O5S/c1-13-9-10-16-20(3,27-14-7-5-4-6-8-14)17(22)23-18-21(16)15(13)11-12-19(2,24-18)25-26-21/h4-8,13,15-16,18H,9-12H2,1-3H3/t13-,15?,16+,18?,19?,20?,21?/m1/s1
InChIKeyJNJOONAEDCWHPD-ZIYQNATDSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 90739707) is (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2C(C)(Sc3ccccc3)C(=O)OC3OC4(C)CCC1C32OO4.
What is the InChIKey of (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is JNJOONAEDCWHPD-ZIYQNATDSA-N. The full InChI is InChI=1S/C21H26O5S/c1-13-9-10-16-20(3,27-14-7-5-4-6-8-14)17(22)23-18-21(16)15(13)11-12-19(2,24-18)25-26-21/h4-8,13,15-16,18H,9-12H2,1-3H3/t13-,15?,16+,18?,19?,20?,21?/m1/s1.
What are the key properties of (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 390.50 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 90739707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).