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

C13H20O7 — CID 18645656

IUPAC(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@](O)(CO)[C@@]1(O)[C@@H]1OC(=O)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C13H20O7/c1-8(2)10(16,5-14)11(8,17)6-12(18)9(3,4)13(12,19)7(15)20-6/h6,14,16-19H,5H2,1-4H3/t6-,10+,11+,12-,13+/m0/s1
InChIKeyMIGMLHTXHZVCLB-MCNNAKBESA-N
MW288.30 g/mol
LogP-2.09
Rot. Bonds2

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

(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 18645656) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID18645656
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@](O)(CO)[C@@]1(O)[C@@H]1OC(=O)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C13H20O7/c1-8(2)10(16,5-14)11(8,17)6-12(18)9(3,4)13(12,19)7(15)20-6/h6,14,16-19H,5H2,1-4H3/t6-,10+,11+,12-,13+/m0/s1
InChIKeyMIGMLHTXHZVCLB-MCNNAKBESA-N
XLogP-2.09
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-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 (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 18645656) is (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@](O)(CO)[C@@]1(O)[C@@H]1OC(=O)[C@@]2(O)C(C)(C)[C@@]12O.
What is the InChIKey of (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is MIGMLHTXHZVCLB-MCNNAKBESA-N. The full InChI is InChI=1S/C13H20O7/c1-8(2)10(16,5-14)11(8,17)6-12(18)9(3,4)13(12,19)7(15)20-6/h6,14,16-19H,5H2,1-4H3/t6-,10+,11+,12-,13+/m0/s1.
What are the key properties of (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 288.30 g/mol, XLogP of -2.09, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 18645656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).