(1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C27H34O6 — CID 10928537

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10928537) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 10928537
• Molecular Formula: C27H34O6
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.24
• IUPAC Name: (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: COc1ccc2cc([C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c(OC)cc2c1
• InChI: InChI=1S/C27H34O6/c1-15-6-9-22-16(2)24(30-25-27(22)21(15)10-11-26(3,31-25)32-33-27)20-13-17-7-8-19(28-4)12-18(17)14-23(20)29-5/h7-8,12-16,21-22,24-25H,6,9-11H2,1-5H3/t15-,16-,21+,22+,24-,25-,26+,27-/m1/s1
• InChIKey: ZRHUGYWPRSHJNC-CQVVJWKLSA-N
• XLogP: 5.78
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10928537) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is COc1ccc2cc([C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c(OC)cc2c1.

What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is ZRHUGYWPRSHJNC-CQVVJWKLSA-N. The full InChI is InChI=1S/C27H34O6/c1-15-6-9-22-16(2)24(30-25-27(22)21(15)10-11-26(3,31-25)32-33-27)20-13-17-7-8-19(28-4)12-18(17)14-23(20)29-5/h7-8,12-16,21-22,24-25H,6,9-11H2,1-5H3/t15-,16-,21+,22+,24-,25-,26+,27-/m1/s1.

What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 454.56 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).