(1S,3S)-1-(furan-2-yl)butane-1,3-diol

C8H12O3 — CID 46177371

IUPAC(1S,3S)-1-(furan-2-yl)butane-1,3-diol
SMILESC[C@H](O)C[C@H](O)c1ccco1
InChIInChI=1S/C8H12O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6-7,9-10H,5H2,1H3/t6-,7-/m0/s1
InChIKeyICRWDOSEGCMWPS-BQBZGAKWSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds3

About (1S,3S)-1-(furan-2-yl)butane-1,3-diol

(1S,3S)-1-(furan-2-yl)butane-1,3-diol (PubChem CID 46177371) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,3S)-1-(furan-2-yl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,3S)-1-(furan-2-yl)butane-1,3-diol
PubChem CID46177371
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,3S)-1-(furan-2-yl)butane-1,3-diol
SMILESC[C@H](O)C[C@H](O)c1ccco1
InChIInChI=1S/C8H12O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6-7,9-10H,5H2,1H3/t6-,7-/m0/s1
InChIKeyICRWDOSEGCMWPS-BQBZGAKWSA-N
XLogP1.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R)-3-amino-1-(furan-2-yl)butan-1-ol
CID 95975775
1-(furan-2-yl)pentane-1,3,4-triol
CID 175602784
(1S,3R)-3-amino-1-(furan-2-yl)butan-1-ol
CID 95975773
furan;1-(furan-2-yl)-3-methylbutan-1-ol
CID 23208167
acetylene;(1S)-1-(furan-2-yl)propan-1-ol
CID 143788269
1-(furan-2-yl)-3-methylbut-3-en-1-ol
CID 11457787
3-amino-1-(furan-2-yl)-5-methoxypentan-1-ol
CID 103967416
3-chloro-1-(furan-2-yl)propan-1-ol
CID 77242319
(1R)-3-chloro-1-(furan-2-yl)propan-1-ol
CID 67216727
1-(furan-2-yl)decan-1-ol
CID 11085452
1-(furan-2-yl)-4-methylpent-3-en-1-ol
CID 15350980
(1S,3R)-1-(furan-2-yl)-3-(pyridin-4-ylmethylamino)butan-1-ol
CID 97249673

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(furan-2-yl)butane-1,3-diol?
The IUPAC name of (1S,3S)-1-(furan-2-yl)butane-1,3-diol (CID 46177371) is (1S,3S)-1-(furan-2-yl)butane-1,3-diol.
What is the SMILES notation for (1S,3S)-1-(furan-2-yl)butane-1,3-diol?
The canonical SMILES for (1S,3S)-1-(furan-2-yl)butane-1,3-diol is C[C@H](O)C[C@H](O)c1ccco1.
What is the InChIKey of (1S,3S)-1-(furan-2-yl)butane-1,3-diol?
The InChIKey is ICRWDOSEGCMWPS-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,6-7,9-10H,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (1S,3S)-1-(furan-2-yl)butane-1,3-diol?
(1S,3S)-1-(furan-2-yl)butane-1,3-diol has a molecular weight of 156.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(furan-2-yl)butane-1,3-diol is sourced from PubChem (CID 46177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).