(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol

C15H26O3 — CID 101014201

IUPAC(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
SMILESC/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)CC1
InChIInChI=1S/C15H26O3/c1-9(2)12-6-5-10(3)7-11(16)8-15(4)14(18-15)13(12)17/h7,9,11-14,16-17H,5-6,8H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-/m0/s1
InChIKeySIRCULICGXIYIW-KHPGWKENSA-N
MW254.37 g/mol
LogP2.27
Rot. Bonds1

About (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol

(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol (PubChem CID 101014201) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol.

Molecular Properties

Compound Name(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
PubChem CID101014201
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
SMILESC/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)CC1
InChIInChI=1S/C15H26O3/c1-9(2)12-6-5-10(3)7-11(16)8-15(4)14(18-15)13(12)17/h7,9,11-14,16-17H,5-6,8H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-/m0/s1
InChIKeySIRCULICGXIYIW-KHPGWKENSA-N
XLogP2.27
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol?
The IUPAC name of (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol (CID 101014201) is (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol.
What is the SMILES notation for (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol?
The canonical SMILES for (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol is C/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)CC1.
What is the InChIKey of (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol?
The InChIKey is SIRCULICGXIYIW-KHPGWKENSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)12-6-5-10(3)7-11(16)8-15(4)14(18-15)13(12)17/h7,9,11-14,16-17H,5-6,8H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol?
(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol has a molecular weight of 254.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol is sourced from PubChem (CID 101014201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).