(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol

C13H24O5 — CID 71746620

IUPAC(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol
SMILESC[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H24O5/c1-8(14)5-6-13(18)11(2,3)7-9(15)10(16)12(13,4)17/h5-6,8-10,14-18H,7H2,1-4H3/b6-5+/t8-,9+,10-,12-,13-/m1/s1
InChIKeyOPHSNQSZCRVYBC-SARQSPIOSA-N
MW260.33 g/mol
LogP-0.44
Rot. Bonds2

About (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol

(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol (PubChem CID 71746620) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol
PubChem CID71746620
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol
SMILESC[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H24O5/c1-8(14)5-6-13(18)11(2,3)7-9(15)10(16)12(13,4)17/h5-6,8-10,14-18H,7H2,1-4H3/b6-5+/t8-,9+,10-,12-,13-/m1/s1
InChIKeyOPHSNQSZCRVYBC-SARQSPIOSA-N
XLogP-0.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol (CID 71746620) is (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol is C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol?
The InChIKey is OPHSNQSZCRVYBC-SARQSPIOSA-N. The full InChI is InChI=1S/C13H24O5/c1-8(14)5-6-13(18)11(2,3)7-9(15)10(16)12(13,4)17/h5-6,8-10,14-18H,7H2,1-4H3/b6-5+/t8-,9+,10-,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol?
(1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol has a molecular weight of 260.33 g/mol, XLogP of -0.44, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 71746620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).