(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol

C13H22O4 — CID 11265002

IUPAC(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol
SMILESC[C@H](O)/C=C/[C@@]12O[C@]1(C)[C@@H](O)[C@@H](O)CC2(C)C
InChIInChI=1S/C13H22O4/c1-8(14)5-6-13-11(2,3)7-9(15)10(16)12(13,4)17-13/h5-6,8-10,14-16H,7H2,1-4H3/b6-5+/t8-,9-,10-,12+,13-/m0/s1
InChIKeyXXTIWEZMRZGAMY-CYPHICCJSA-N
MW242.31 g/mol
LogP0.60
Rot. Bonds2

About (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol

(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol (PubChem CID 11265002) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol
PubChem CID11265002
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol
SMILESC[C@H](O)/C=C/[C@@]12O[C@]1(C)[C@@H](O)[C@@H](O)CC2(C)C
InChIInChI=1S/C13H22O4/c1-8(14)5-6-13-11(2,3)7-9(15)10(16)12(13,4)17-13/h5-6,8-10,14-16H,7H2,1-4H3/b6-5+/t8-,9-,10-,12+,13-/m0/s1
InChIKeyXXTIWEZMRZGAMY-CYPHICCJSA-N
XLogP0.60
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol?
The IUPAC name of (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol (CID 11265002) is (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol is C[C@H](O)/C=C/[C@@]12O[C@]1(C)[C@@H](O)[C@@H](O)CC2(C)C.
What is the InChIKey of (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol?
The InChIKey is XXTIWEZMRZGAMY-CYPHICCJSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(14)5-6-13-11(2,3)7-9(15)10(16)12(13,4)17-13/h5-6,8-10,14-16H,7H2,1-4H3/b6-5+/t8-,9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol?
(1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol has a molecular weight of 242.31 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptane-2,3-diol is sourced from PubChem (CID 11265002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).