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

C23H36O4 — CID 10547569

IUPAC(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCCCCCCC#C[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-17(3)19-13-12-16(2)18-14-15-22(4)25-21(24-20)23(18,19)27-26-22/h16-21H,5-9,12-15H2,1-4H3/t16-,17-,18+,19+,20-,21-,22?,23-/m1/s1
InChIKeyVWLGIEKTJWRVOC-HJUPAYLLSA-N
MW376.54 g/mol
LogP5.21
Rot. Bonds4

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

(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10547569) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10547569
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCCCCCCC#C[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-17(3)19-13-12-16(2)18-14-15-22(4)25-21(24-20)23(18,19)27-26-22/h16-21H,5-9,12-15H2,1-4H3/t16-,17-,18+,19+,20-,21-,22?,23-/m1/s1
InChIKeyVWLGIEKTJWRVOC-HJUPAYLLSA-N
XLogP5.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10547569) is (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is CCCCCCC#C[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is VWLGIEKTJWRVOC-HJUPAYLLSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-17(3)19-13-12-16(2)18-14-15-22(4)25-21(24-20)23(18,19)27-26-22/h16-21H,5-9,12-15H2,1-4H3/t16-,17-,18+,19+,20-,21-,22?,23-/m1/s1.
What are the key properties of (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 376.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-oct-1-ynyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10547569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).