S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate

C21H26O5S — CID 10340359

IUPACS-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate
SMILESC[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)C(=O)Sc1ccccc1
InChIInChI=1S/C21H26O5S/c1-13-9-10-16-20(3,17(22)27-14-7-5-4-6-8-14)24-18-21(16)15(13)11-12-19(2,23-18)25-26-21/h4-8,13,15-16,18H,9-12H2,1-3H3/t13-,15+,16?,18+,19-,20+,21-/m1/s1
InChIKeyRLMAGUNMIOCDGD-IRXOUXKOSA-N
MW390.50 g/mol
LogP4.31
Rot. Bonds2

About S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate

S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate (PubChem CID 10340359) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate.

Molecular Properties

Compound NameS-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate
PubChem CID10340359
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC NameS-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate
SMILESC[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)C(=O)Sc1ccccc1
InChIInChI=1S/C21H26O5S/c1-13-9-10-16-20(3,17(22)27-14-7-5-4-6-8-14)24-18-21(16)15(13)11-12-19(2,23-18)25-26-21/h4-8,13,15-16,18H,9-12H2,1-3H3/t13-,15+,16?,18+,19-,20+,21-/m1/s1
InChIKeyRLMAGUNMIOCDGD-IRXOUXKOSA-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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate?
The IUPAC name of S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate (CID 10340359) is S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate.
What is the SMILES notation for S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate?
The canonical SMILES for S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate is C[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate?
The InChIKey is RLMAGUNMIOCDGD-IRXOUXKOSA-N. The full InChI is InChI=1S/C21H26O5S/c1-13-9-10-16-20(3,17(22)27-14-7-5-4-6-8-14)24-18-21(16)15(13)11-12-19(2,23-18)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 S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate?
S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate 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 S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate is sourced from PubChem (CID 10340359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).