(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol

C9H16O5 — CID 23383158

IUPAC(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)O[C@H](CO)[C@@H](CO)[C@]12O
InChIInChI=1S/C9H16O5/c1-7(2)8(12)5(3-10)6(4-11)14-9(7,8)13/h5-6,10-13H,3-4H2,1-2H3/t5-,6-,8+,9+/m1/s1
InChIKeyDXOUKONVGXWPGW-YGBUUZGLSA-N
MW204.22 g/mol
LogP-1.55
Rot. Bonds2

About (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol

(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol (PubChem CID 23383158) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol.

Molecular Properties

Compound Name(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol
PubChem CID23383158
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)O[C@H](CO)[C@@H](CO)[C@]12O
InChIInChI=1S/C9H16O5/c1-7(2)8(12)5(3-10)6(4-11)14-9(7,8)13/h5-6,10-13H,3-4H2,1-2H3/t5-,6-,8+,9+/m1/s1
InChIKeyDXOUKONVGXWPGW-YGBUUZGLSA-N
XLogP-1.55
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol?
The IUPAC name of (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol (CID 23383158) is (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol.
What is the SMILES notation for (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol?
The canonical SMILES for (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol is CC1(C)[C@]2(O)O[C@H](CO)[C@@H](CO)[C@]12O.
What is the InChIKey of (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol?
The InChIKey is DXOUKONVGXWPGW-YGBUUZGLSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(2)8(12)5(3-10)6(4-11)14-9(7,8)13/h5-6,10-13H,3-4H2,1-2H3/t5-,6-,8+,9+/m1/s1.
What are the key properties of (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol?
(1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol has a molecular weight of 204.22 g/mol, XLogP of -1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5S)-3,4-bis(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,5-diol is sourced from PubChem (CID 23383158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).