(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol

C15H26O3 — CID 122177431

IUPAC(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol
SMILESC/C1=C\C[C@@H](O)[C@](C)(O)[C@H]2C[C@@H]2C(C)(C)C[C@H]1O
InChIInChI=1S/C15H26O3/c1-9-5-6-13(17)15(4,18)11-7-10(11)14(2,3)8-12(9)16/h5,10-13,16-18H,6-8H2,1-4H3/b9-5+/t10-,11-,12+,13+,15+/m0/s1
InChIKeyPVBJZOCDVNCPLR-PAPWEDSUSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds

About (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol

(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol (PubChem CID 122177431) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol.

Molecular Properties

Compound Name(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol
PubChem CID122177431
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol
SMILESC/C1=C\C[C@@H](O)[C@](C)(O)[C@H]2C[C@@H]2C(C)(C)C[C@H]1O
InChIInChI=1S/C15H26O3/c1-9-5-6-13(17)15(4,18)11-7-10(11)14(2,3)8-12(9)16/h5,10-13,16-18H,6-8H2,1-4H3/b9-5+/t10-,11-,12+,13+,15+/m0/s1
InChIKeyPVBJZOCDVNCPLR-PAPWEDSUSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol?
The IUPAC name of (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol (CID 122177431) is (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol.
What is the SMILES notation for (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol?
The canonical SMILES for (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol is C/C1=C\C[C@@H](O)[C@](C)(O)[C@H]2C[C@@H]2C(C)(C)C[C@H]1O.
What is the InChIKey of (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol?
The InChIKey is PVBJZOCDVNCPLR-PAPWEDSUSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-5-6-13(17)15(4,18)11-7-10(11)14(2,3)8-12(9)16/h5,10-13,16-18H,6-8H2,1-4H3/b9-5+/t10-,11-,12+,13+,15+/m0/s1.
What are the key properties of (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol?
(1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,3,7-triol is sourced from PubChem (CID 122177431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).