(1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C29H31O3P — CID 10766306

About (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 10766306) has the molecular formula C29H31O3P and a molecular weight of 458.54 g/mol. Its IUPAC name is (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

• Compound Name: (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
• PubChem CID: 10766306
• Molecular Formula: C29H31O3P
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.20
• IUPAC Name: (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
• SMILES: CCCO[P@]1[C@H](C(C)(C)C)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc1C2=O
• InChI: InChI=1S/C29H31O3P/c1-5-20-31-33-26(27(2,3)4)28(21-14-8-6-9-15-21)25(30)23-18-12-13-19-24(23)29(33,32-28)22-16-10-7-11-17-22/h6-19,26H,5,20H2,1-4H3/t26-,28+,29+,33-/m1/s1
• InChIKey: YHFINJWKXIOFDG-MAWOIFGPSA-N
• XLogP: 7.25
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?

The IUPAC name of (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 10766306) is (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

What is the SMILES notation for (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?

The canonical SMILES for (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CCCO[P@]1[C@H](C(C)(C)C)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc1C2=O.

What is the InChIKey of (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?

The InChIKey is YHFINJWKXIOFDG-MAWOIFGPSA-N. The full InChI is InChI=1S/C29H31O3P/c1-5-20-31-33-26(27(2,3)4)28(21-14-8-6-9-15-21)25(30)23-18-12-13-19-24(23)29(33,32-28)22-16-10-7-11-17-22/h6-19,26H,5,20H2,1-4H3/t26-,28+,29+,33-/m1/s1.

What are the key properties of (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?

(1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 458.54 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10R,11R)-10-tert-butyl-1,9-diphenyl-11-propoxy-12-oxa-11-phosphatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 10766306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).