(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol

C6H10O7 — CID 91393562

IUPAC(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol
SMILESOC[C@H]1OC(O)[C@]2(O)O[C@]2(O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-2-3(8)5(10)6(11,13-5)4(9)12-2/h2-4,7-11H,1H2/t2-,3-,4?,5-,6+/m1/s1
InChIKeyZPRKEIDPARGFPF-NPGRKEFMSA-N
MW194.14 g/mol
LogP-3.54
Rot. Bonds1

About (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol

(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol (PubChem CID 91393562) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol.

Molecular Properties

Compound Name(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol
PubChem CID91393562
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol
SMILESOC[C@H]1OC(O)[C@]2(O)O[C@]2(O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-2-3(8)5(10)6(11,13-5)4(9)12-2/h2-4,7-11H,1H2/t2-,3-,4?,5-,6+/m1/s1
InChIKeyZPRKEIDPARGFPF-NPGRKEFMSA-N
XLogP-3.54
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 134824480
(3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 44603614
(2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 131203511
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2R,5S,6R)-3,3,4,4-tetrafluoro-6-(hydroxymethyl)oxane-2,5-diol
CID 131865258
(4R,5R)-3,3-difluoro-5-(hydroxymethyl)oxolane-2,4-diol
CID 14057748
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(2S,3S,4R,5R,6R)-4-chloro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91313523
3,3-difluoro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58092357
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol?
The IUPAC name of (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol (CID 91393562) is (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol.
What is the SMILES notation for (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol?
The canonical SMILES for (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol is OC[C@H]1OC(O)[C@]2(O)O[C@]2(O)[C@@H]1O.
What is the InChIKey of (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol?
The InChIKey is ZPRKEIDPARGFPF-NPGRKEFMSA-N. The full InChI is InChI=1S/C6H10O7/c7-1-2-3(8)5(10)6(11,13-5)4(9)12-2/h2-4,7-11H,1H2/t2-,3-,4?,5-,6+/m1/s1.
What are the key properties of (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol?
(1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol has a molecular weight of 194.14 g/mol, XLogP of -3.54, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R)-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-1,2,5,6-tetrol is sourced from PubChem (CID 91393562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).