(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal

C7H14O6 — CID 87503461

IUPAC(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C7H14O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h3-8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1
InChIKeyYTDXCLRWYXTNRN-JWXFUTCRSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds6

About (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal

(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal (PubChem CID 87503461) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
PubChem CID87503461
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C7H14O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h3-8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1
InChIKeyYTDXCLRWYXTNRN-JWXFUTCRSA-N
XLogP-2.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
trilithium;disodium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173441744
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal (CID 87503461) is (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal is O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CCO.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal?
The InChIKey is YTDXCLRWYXTNRN-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H14O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h3-8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal?
(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal has a molecular weight of 194.18 g/mol, XLogP of -2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal is sourced from PubChem (CID 87503461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).