(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

C11H18O4 — CID 101452270

IUPAC(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(C)OCC(C)(C)[C@H]1O2
InChIInChI=1S/C11H18O4/c1-7(2)8-9-10(3,4)6-12-11(5,13-9)15-14-8/h8-9H,1,6H2,2-5H3/t8-,9+,11+/m1/s1
InChIKeyHQEMXVDDLHVFQF-YWVKMMECSA-N
MW214.26 g/mol
LogP2.01
Rot. Bonds1

About (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (PubChem CID 101452270) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
PubChem CID101452270
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(C)OCC(C)(C)[C@H]1O2
InChIInChI=1S/C11H18O4/c1-7(2)8-9-10(3,4)6-12-11(5,13-9)15-14-8/h8-9H,1,6H2,2-5H3/t8-,9+,11+/m1/s1
InChIKeyHQEMXVDDLHVFQF-YWVKMMECSA-N
XLogP2.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749799
(1R,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749801
(1R,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749802
(1R,4R,5R)-1-methyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749907
(1R,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749908
(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452271
(1S,4R,5R)-1-methyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452272
(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452273
(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452274

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (CID 101452270) is (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is C=C(C)[C@H]1OO[C@@]2(C)OCC(C)(C)[C@H]1O2.
What is the InChIKey of (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The InChIKey is HQEMXVDDLHVFQF-YWVKMMECSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)8-9-10(3,4)6-12-11(5,13-9)15-14-8/h8-9H,1,6H2,2-5H3/t8-,9+,11+/m1/s1.
What are the key properties of (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane has a molecular weight of 214.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).