(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol

C13H20O2 — CID 135041001

IUPAC(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol
SMILESC=C1C2[C@H]3CC(C)C1(C)CC[C@@H]2[C@@H](O)O3
InChIInChI=1S/C13H20O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-12,14H,2,4-6H2,1,3H3/t7?,9-,10+,11?,12-,13?/m0/s1
InChIKeyIIYAGDRHPXJRCM-LCIABPCHSA-N
MW208.30 g/mol
LogP2.33
Rot. Bonds

About (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol

(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol (PubChem CID 135041001) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol.

Molecular Properties

Compound Name(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol
PubChem CID135041001
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol
SMILESC=C1C2[C@H]3CC(C)C1(C)CC[C@@H]2[C@@H](O)O3
InChIInChI=1S/C13H20O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-12,14H,2,4-6H2,1,3H3/t7?,9-,10+,11?,12-,13?/m0/s1
InChIKeyIIYAGDRHPXJRCM-LCIABPCHSA-N
XLogP2.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol?
The IUPAC name of (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol (CID 135041001) is (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol.
What is the SMILES notation for (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol?
The canonical SMILES for (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol is C=C1C2[C@H]3CC(C)C1(C)CC[C@@H]2[C@@H](O)O3.
What is the InChIKey of (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol?
The InChIKey is IIYAGDRHPXJRCM-LCIABPCHSA-N. The full InChI is InChI=1S/C13H20O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-12,14H,2,4-6H2,1,3H3/t7?,9-,10+,11?,12-,13?/m0/s1.
What are the key properties of (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol?
(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol has a molecular weight of 208.30 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol is sourced from PubChem (CID 135041001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).