(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C12H18O6 — CID 57112027

IUPAC(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(O)[C@]1(O)[C@H]1OC(=O)[C@]2(O)C(C)(C)[C@]12O
InChIInChI=1S/C12H18O6/c1-8(2)5(13)10(8,15)6-11(16)9(3,4)12(11,17)7(14)18-6/h5-6,13,15-17H,1-4H3/t5?,6-,10+,11-,12+/m1/s1
InChIKeyIROSUUDIEKGUNE-SOJAUAOJSA-N
MW258.27 g/mol
LogP-1.45
Rot. Bonds1

About (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 57112027) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID57112027
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(O)[C@]1(O)[C@H]1OC(=O)[C@]2(O)C(C)(C)[C@]12O
InChIInChI=1S/C12H18O6/c1-8(2)5(13)10(8,15)6-11(16)9(3,4)12(11,17)7(14)18-6/h5-6,13,15-17H,1-4H3/t5?,6-,10+,11-,12+/m1/s1
InChIKeyIROSUUDIEKGUNE-SOJAUAOJSA-N
XLogP-1.45
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 57112027) is (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)C(O)[C@]1(O)[C@H]1OC(=O)[C@]2(O)C(C)(C)[C@]12O.
What is the InChIKey of (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is IROSUUDIEKGUNE-SOJAUAOJSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(2)5(13)10(8,15)6-11(16)9(3,4)12(11,17)7(14)18-6/h5-6,13,15-17H,1-4H3/t5?,6-,10+,11-,12+/m1/s1.
What are the key properties of (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 258.27 g/mol, XLogP of -1.45, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 57112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).