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

C13H22O4 — CID 101452271

IUPAC(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CCC)OCC(C)(C)[C@H]1O2
InChIInChI=1S/C13H22O4/c1-6-7-13-14-8-12(4,5)11(15-13)10(9(2)3)16-17-13/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,13+/m1/s1
InChIKeyRLDUTBJIDJEFRO-MDZLAQPJSA-N
MW242.31 g/mol
LogP2.79
Rot. Bonds3

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

(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (PubChem CID 101452271) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
PubChem CID101452271
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CCC)OCC(C)(C)[C@H]1O2
InChIInChI=1S/C13H22O4/c1-6-7-13-14-8-12(4,5)11(15-13)10(9(2)3)16-17-13/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,13+/m1/s1
InChIKeyRLDUTBJIDJEFRO-MDZLAQPJSA-N
XLogP2.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.79
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)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452270
(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)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The IUPAC name of (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) is (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is C=C(C)[C@H]1OO[C@@]2(CCC)OCC(C)(C)[C@H]1O2.
What is the InChIKey of (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The InChIKey is RLDUTBJIDJEFRO-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-13-14-8-12(4,5)11(15-13)10(9(2)3)16-17-13/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,13+/m1/s1.
What are the key properties of (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane has a molecular weight of 242.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101452271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).