(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C21H28O4S — CID 10045090

IUPAC(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@H](Sc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H28O4S/c1-13-9-10-17-14(2)18(26-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,21-/m1/s1
InChIKeyKGTASLZVWISSEZ-USQNQNMXSA-N
MW376.52 g/mol
LogP4.99
Rot. Bonds2

About (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10045090) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10045090
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@H](Sc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H28O4S/c1-13-9-10-17-14(2)18(26-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,21-/m1/s1
InChIKeyKGTASLZVWISSEZ-USQNQNMXSA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

(1S,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10407204
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11080544
(1R,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44356210
methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
CID 73354230
(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718364
(1S,4S,5R,8S,9S,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10047052
(1S,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73355778
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
(1R,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10571347
(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10022181
(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10521383
(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10809308

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10045090) is (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@H](Sc2ccccc2)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 (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is KGTASLZVWISSEZ-USQNQNMXSA-N. The full InChI is InChI=1S/C21H28O4S/c1-13-9-10-17-14(2)18(26-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,21-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 376.52 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10045090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).