(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol

C14H22O2 — CID 11413407

IUPAC(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
SMILESC=CC[C@]12C[C@@H](C)[C@H](CC(=C)[C@@]1(C)O)[C@@H]2O
InChIInChI=1S/C14H22O2/c1-5-6-14-8-9(2)11(12(14)15)7-10(3)13(14,4)16/h5,9,11-12,15-16H,1,3,6-8H2,2,4H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyOJQZRCGUXRAADJ-FYGCWZCISA-N
MW222.33 g/mol
LogP2.28
Rot. Bonds2

About (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol

(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol (PubChem CID 11413407) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol.

Molecular Properties

Compound Name(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
PubChem CID11413407
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
SMILESC=CC[C@]12C[C@@H](C)[C@H](CC(=C)[C@@]1(C)O)[C@@H]2O
InChIInChI=1S/C14H22O2/c1-5-6-14-8-9(2)11(12(14)15)7-10(3)13(14,4)16/h5,9,11-12,15-16H,1,3,6-8H2,2,4H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyOJQZRCGUXRAADJ-FYGCWZCISA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol?
The IUPAC name of (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol (CID 11413407) is (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol.
What is the SMILES notation for (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol?
The canonical SMILES for (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol is C=CC[C@]12C[C@@H](C)[C@H](CC(=C)[C@@]1(C)O)[C@@H]2O.
What is the InChIKey of (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol?
The InChIKey is OJQZRCGUXRAADJ-FYGCWZCISA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-14-8-9(2)11(12(14)15)7-10(3)13(14,4)16/h5,9,11-12,15-16H,1,3,6-8H2,2,4H3/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol?
(1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol has a molecular weight of 222.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,8S)-2,6-dimethyl-3-methylidene-1-prop-2-enylbicyclo[3.2.1]octane-2,8-diol is sourced from PubChem (CID 11413407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).