azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C17H22O7 — CID 67648023

IUPACazulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.OCc1cc2cccccc-2c1
InChIInChI=1S/C11H10O.C6H12O6/c12-8-9-6-10-4-2-1-3-5-11(10)7-9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7,12H,8H2;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1
InChIKeyBQSHFYQBVYAHQS-MSPHXDAXSA-N
MW338.36 g/mol
LogP-0.94
Rot. Bonds2

About azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 67648023) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Nameazulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID67648023
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Nameazulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.OCc1cc2cccccc-2c1
InChIInChI=1S/C11H10O.C6H12O6/c12-8-9-6-10-4-2-1-3-5-11(10)7-9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7,12H,8H2;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1
InChIKeyBQSHFYQBVYAHQS-MSPHXDAXSA-N
XLogP-0.94
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
CID 159584072
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630

Frequently Asked Questions

What is the IUPAC name of azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 67648023) is azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.OCc1cc2cccccc-2c1.
What is the InChIKey of azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is BQSHFYQBVYAHQS-MSPHXDAXSA-N. The full InChI is InChI=1S/C11H10O.C6H12O6/c12-8-9-6-10-4-2-1-3-5-11(10)7-9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7,12H,8H2;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1.
What are the key properties of azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 338.36 g/mol, XLogP of -0.94, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 67648023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).