(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

C20H30O6 — CID 100952440

About (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 100952440) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

• Compound Name: (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
• PubChem CID: 100952440
• Molecular Formula: C20H30O6
• Molecular Weight: 366.45 g/mol
• Exact Mass: 366.20
• IUPAC Name: (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
• SMILES: CC(C)O[C@@H]([C@H](OC(C)C)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12
• InChI: InChI=1S/C20H30O6/c1-9(2)23-17(15-11-5-7-13(11)19(21)25-15)18(24-10(3)4)16-12-6-8-14(12)20(22)26-16/h9-18H,5-8H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
• InChIKey: IQIDGKAIWJHQOZ-VMAIWCPRSA-N
• XLogP: 2.48
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?

The IUPAC name of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 100952440) is (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.

What is the SMILES notation for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?

The canonical SMILES for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is CC(C)O[C@@H]([C@H](OC(C)C)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12.

What is the InChIKey of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?

The InChIKey is IQIDGKAIWJHQOZ-VMAIWCPRSA-N. The full InChI is InChI=1S/C20H30O6/c1-9(2)23-17(15-11-5-7-13(11)19(21)25-15)18(24-10(3)4)16-12-6-8-14(12)20(22)26-16/h9-18H,5-8H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.

What are the key properties of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?

(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 100952440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).