(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one

C8H12O4 — CID 69395607

IUPAC(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one
SMILESCC(C)=C1OC(=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-4(2)5-6(9)8(3,11)7(10)12-5/h6,9,11H,1-3H3/t6-,8-/m1/s1
InChIKeyGCBUWTZCMCJXSH-HTRCEHHLSA-N
MW172.18 g/mol
LogP-0.05
Rot. Bonds

About (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one

(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one (PubChem CID 69395607) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one
PubChem CID69395607
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one
SMILESCC(C)=C1OC(=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-4(2)5-6(9)8(3,11)7(10)12-5/h6,9,11H,1-3H3/t6-,8-/m1/s1
InChIKeyGCBUWTZCMCJXSH-HTRCEHHLSA-N
XLogP-0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one?
The IUPAC name of (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one (CID 69395607) is (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one.
What is the SMILES notation for (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one?
The canonical SMILES for (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one is CC(C)=C1OC(=O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one?
The InChIKey is GCBUWTZCMCJXSH-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H12O4/c1-4(2)5-6(9)8(3,11)7(10)12-5/h6,9,11H,1-3H3/t6-,8-/m1/s1.
What are the key properties of (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one?
(3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxy-3-methyl-5-propan-2-ylideneoxolan-2-one is sourced from PubChem (CID 69395607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).