(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one

C17H22O6 — CID 101237644

IUPAC(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC1(C)O[C@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)O1
InChIInChI=1S/C17H22O6/c1-17(2)22-13(11-7-3-5-9(7)15(18)20-11)14(23-17)12-8-4-6-10(8)16(19)21-12/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyWBFBFWDVEPUTRD-AZLQIUJGSA-N
MW322.36 g/mol
LogP1.41
Rot. Bonds2

About (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 101237644) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID101237644
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC1(C)O[C@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)O1
InChIInChI=1S/C17H22O6/c1-17(2)22-13(11-7-3-5-9(7)15(18)20-11)14(23-17)12-8-4-6-10(8)16(19)21-12/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyWBFBFWDVEPUTRD-AZLQIUJGSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 101237644) is (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one is CC1(C)O[C@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]([C@@H]2OC(=O)[C@H]3CC[C@@H]23)O1.
What is the InChIKey of (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is WBFBFWDVEPUTRD-AZLQIUJGSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2)22-13(11-7-3-5-9(7)15(18)20-11)14(23-17)12-8-4-6-10(8)16(19)21-12/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1.
What are the key properties of (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 322.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101237644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).