(1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol

C27H29O8P — CID 10673320

About (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol

(1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol (PubChem CID 10673320) has the molecular formula C27H29O8P and a molecular weight of 512.50 g/mol. Its IUPAC name is (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol.

Molecular Properties

• Compound Name: (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol
• PubChem CID: 10673320
• Molecular Formula: C27H29O8P
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.16
• IUPAC Name: (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol
• SMILES: O=[P@]1(OCc2ccccc2)O[C@H]2[C@H](O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O1)[C@H]2O
• InChI: InChI=1S/C27H29O8P/c28-22-24-23(29)26(35-36(30,34-24)33-18-21-14-8-3-9-15-21)27(32-17-20-12-6-2-7-13-20)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-29H,16-18H2/t22-,23-,24-,25-,26-,27-,36-/m0/s1
• InChIKey: OMWANDGVSNCYOU-VWUIPKEUSA-N
• XLogP: 4.00
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol?

The IUPAC name of (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol (CID 10673320) is (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol.

What is the SMILES notation for (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol?

The canonical SMILES for (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol is O=[P@]1(OCc2ccccc2)O[C@H]2[C@H](O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O1)[C@H]2O.

What is the InChIKey of (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol?

The InChIKey is OMWANDGVSNCYOU-VWUIPKEUSA-N. The full InChI is InChI=1S/C27H29O8P/c28-22-24-23(29)26(35-36(30,34-24)33-18-21-14-8-3-9-15-21)27(32-17-20-12-6-2-7-13-20)25(22)31-16-19-10-4-1-5-11-19/h1-15,22-29H,16-18H2/t22-,23-,24-,25-,26-,27-,36-/m0/s1.

What are the key properties of (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol?

(1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol has a molecular weight of 512.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S,6R,7S,8S,9S)-3-oxo-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonane-6,9-diol is sourced from PubChem (CID 10673320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).