(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol

C12H22O5 — CID 170989054

IUPAC(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol
SMILESCCCCCC1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-2-3-4-5-7-8(6-13)10(15)12(17)11(16)9(7)14/h9-17H,2-6H2,1H3/t9-,10-,11+,12+/m1/s1
InChIKeyBCTVNBAHSKQKRJ-WYUUTHIRSA-N
MW246.30 g/mol
LogP-0.69
Rot. Bonds5

About (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol

(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 170989054) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol
PubChem CID170989054
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol
SMILESCCCCCC1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-2-3-4-5-7-8(6-13)10(15)12(17)11(16)9(7)14/h9-17H,2-6H2,1H3/t9-,10-,11+,12+/m1/s1
InChIKeyBCTVNBAHSKQKRJ-WYUUTHIRSA-N
XLogP-0.69
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol (CID 170989054) is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol is CCCCCC1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is BCTVNBAHSKQKRJ-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H22O5/c1-2-3-4-5-7-8(6-13)10(15)12(17)11(16)9(7)14/h9-17H,2-6H2,1H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol?
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 246.30 g/mol, XLogP of -0.69, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 170989054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).