(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C24H32O4 — CID 10810084

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=Cc1cccc(C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1
InChIInChI=1S/C24H32O4/c1-5-17-7-6-8-18(13-17)14-21-16(3)20-10-9-15(2)19-11-12-23(4)26-22(25-21)24(19,20)28-27-23/h5-8,13,15-16,19-22H,1,9-12,14H2,2-4H3/t15-,16-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKeyHBRORWIKPBZTSE-SBTIGIGZSA-N
MW384.52 g/mol
LogP5.12
Rot. Bonds3

About (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10810084) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10810084
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=Cc1cccc(C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1
InChIInChI=1S/C24H32O4/c1-5-17-7-6-8-18(13-17)14-21-16(3)20-10-9-15(2)19-11-12-23(4)26-22(25-21)24(19,20)28-27-23/h5-8,13,15-16,19-22H,1,9-12,14H2,2-4H3/t15-,16-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKeyHBRORWIKPBZTSE-SBTIGIGZSA-N
XLogP5.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-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 (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10810084) is (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C=Cc1cccc(C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is HBRORWIKPBZTSE-SBTIGIGZSA-N. The full InChI is InChI=1S/C24H32O4/c1-5-17-7-6-8-18(13-17)14-21-16(3)20-10-9-15(2)19-11-12-23(4)26-22(25-21)24(19,20)28-27-23/h5-8,13,15-16,19-22H,1,9-12,14H2,2-4H3/t15-,16-,19+,20+,21-,22-,23-,24-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 384.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-10-[(3-ethenylphenyl)methyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10810084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).