(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane

C10H16O4 — CID 101452268

IUPAC(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane
SMILESC=C(C)[C@H]1OO[C@@]2(C)O[C@@H]1C(C)(C)O2
InChIInChI=1S/C10H16O4/c1-6(2)7-8-9(3,4)13-10(5,11-8)14-12-7/h7-8H,1H2,2-5H3/t7-,8+,10+/m1/s1
InChIKeyOTXYKPXRXQWASI-WEDXCCLWSA-N
MW200.23 g/mol
LogP1.76
Rot. Bonds1

About (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane

(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane (PubChem CID 101452268) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane
PubChem CID101452268
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane
SMILESC=C(C)[C@H]1OO[C@@]2(C)O[C@@H]1C(C)(C)O2
InChIInChI=1S/C10H16O4/c1-6(2)7-8-9(3,4)13-10(5,11-8)14-12-7/h7-8H,1H2,2-5H3/t7-,8+,10+/m1/s1
InChIKeyOTXYKPXRXQWASI-WEDXCCLWSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.76
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

1,6,6-Trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane
CID 135015130
(4R,5S)-4-(2-methoxypropan-2-yl)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane
CID 135057215
(4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane
CID 14489272

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane?
The IUPAC name of (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane (CID 101452268) is (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane is C=C(C)[C@H]1OO[C@@]2(C)O[C@@H]1C(C)(C)O2.
What is the InChIKey of (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane?
The InChIKey is OTXYKPXRXQWASI-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O4/c1-6(2)7-8-9(3,4)13-10(5,11-8)14-12-7/h7-8H,1H2,2-5H3/t7-,8+,10+/m1/s1.
What are the key properties of (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane?
(1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane has a molecular weight of 200.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,7,8-tetraoxabicyclo[3.2.1]octane is sourced from PubChem (CID 101452268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).