(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol

C11H18O3 — CID 177073149

IUPAC(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol
SMILESCC(C)[C@H]1[C@H](O)[C@@H]2OC[C@@H](O2)C12CC2
InChIInChI=1S/C11H18O3/c1-6(2)8-9(12)10-13-5-7(14-10)11(8)3-4-11/h6-10,12H,3-5H2,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeySEPRAVFJJGJQME-XFWSIPNHSA-N
MW198.26 g/mol
LogP1.15
Rot. Bonds1

About (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol

(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol (PubChem CID 177073149) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol
PubChem CID177073149
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol
SMILESCC(C)[C@H]1[C@H](O)[C@@H]2OC[C@@H](O2)C12CC2
InChIInChI=1S/C11H18O3/c1-6(2)8-9(12)10-13-5-7(14-10)11(8)3-4-11/h6-10,12H,3-5H2,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeySEPRAVFJJGJQME-XFWSIPNHSA-N
XLogP1.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol?
The IUPAC name of (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol (CID 177073149) is (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol.
What is the SMILES notation for (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol?
The canonical SMILES for (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol is CC(C)[C@H]1[C@H](O)[C@@H]2OC[C@@H](O2)C12CC2.
What is the InChIKey of (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol?
The InChIKey is SEPRAVFJJGJQME-XFWSIPNHSA-N. The full InChI is InChI=1S/C11H18O3/c1-6(2)8-9(12)10-13-5-7(14-10)11(8)3-4-11/h6-10,12H,3-5H2,1-2H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol?
(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol has a molecular weight of 198.26 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol is sourced from PubChem (CID 177073149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).