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

C8H12O5 — CID 18596294

IUPAC(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@]2(O)[C@H](CO)OC(=O)[C@]12O
InChIInChI=1S/C8H12O5/c1-6(2)7(11)4(3-9)13-5(10)8(6,7)12/h4,9,11-12H,3H2,1-2H3/t4-,7+,8-/m0/s1
InChIKeyCMEKYWRTUYMBRT-NETWJXFUSA-N
MW188.18 g/mol
LogP-1.59
Rot. Bonds1

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

(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 18596294) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID18596294
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)[C@]2(O)[C@H](CO)OC(=O)[C@]12O
InChIInChI=1S/C8H12O5/c1-6(2)7(11)4(3-9)13-5(10)8(6,7)12/h4,9,11-12H,3H2,1-2H3/t4-,7+,8-/m0/s1
InChIKeyCMEKYWRTUYMBRT-NETWJXFUSA-N
XLogP-1.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 18596294) is (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)[C@]2(O)[C@H](CO)OC(=O)[C@]12O.
What is the InChIKey of (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is CMEKYWRTUYMBRT-NETWJXFUSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(2)7(11)4(3-9)13-5(10)8(6,7)12/h4,9,11-12H,3H2,1-2H3/t4-,7+,8-/m0/s1.
What are the key properties of (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 188.18 g/mol, XLogP of -1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 18596294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).