(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol

C9H16O5 — CID 137402322

IUPAC(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol
SMILESOCC1O[C@H]2CC(O)CO[C@H]2CC1O
InChIInChI=1S/C9H16O5/c10-3-9-6(12)2-7-8(14-9)1-5(11)4-13-7/h5-12H,1-4H2/t5?,6?,7-,8-,9?/m0/s1
InChIKeyMPVDPNKXGKOBGM-MCWCHSRNSA-N
MW204.22 g/mol
LogP-1.35
Rot. Bonds1

About (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol

(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol (PubChem CID 137402322) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol.

Molecular Properties

Compound Name(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol
PubChem CID137402322
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol
SMILESOCC1O[C@H]2CC(O)CO[C@H]2CC1O
InChIInChI=1S/C9H16O5/c10-3-9-6(12)2-7-8(14-9)1-5(11)4-13-7/h5-12H,1-4H2/t5?,6?,7-,8-,9?/m0/s1
InChIKeyMPVDPNKXGKOBGM-MCWCHSRNSA-N
XLogP-1.35
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
6-(hydroxymethyl)-5-methyloxan-3-ol
CID 123248394
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride
CID 139884932
(2R,3S,5R)-2-(hydroxymethyl)-5-pyrrol-1-yloxolan-3-ol
CID 101024789
(2R,3S,5R)-5-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 67099694
CID 59914550
CID 59914550
CID 59996261
CID 59996261
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol?
The IUPAC name of (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol (CID 137402322) is (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol.
What is the SMILES notation for (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol?
The canonical SMILES for (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol is OCC1O[C@H]2CC(O)CO[C@H]2CC1O.
What is the InChIKey of (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol?
The InChIKey is MPVDPNKXGKOBGM-MCWCHSRNSA-N. The full InChI is InChI=1S/C9H16O5/c10-3-9-6(12)2-7-8(14-9)1-5(11)4-13-7/h5-12H,1-4H2/t5?,6?,7-,8-,9?/m0/s1.
What are the key properties of (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol?
(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol has a molecular weight of 204.22 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol is sourced from PubChem (CID 137402322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).