(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol

C13H24O3 — CID 90070331

IUPAC(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol
SMILESCC[C@H](C)[C@H](O)[C@H]1CO[C@]2(C)OC[C@H]1[C@H]2C
InChIInChI=1S/C13H24O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-12,14H,5-7H2,1-4H3/t8-,9+,10-,11-,12-,13-/m0/s1
InChIKeyJNHUIUXCXLIFHW-FRTGSEIKSA-N
MW228.33 g/mol
LogP2.04
Rot. Bonds3

About (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol

(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol (PubChem CID 90070331) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol
PubChem CID90070331
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol
SMILESCC[C@H](C)[C@H](O)[C@H]1CO[C@]2(C)OC[C@H]1[C@H]2C
InChIInChI=1S/C13H24O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-12,14H,5-7H2,1-4H3/t8-,9+,10-,11-,12-,13-/m0/s1
InChIKeyJNHUIUXCXLIFHW-FRTGSEIKSA-N
XLogP2.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol?
The IUPAC name of (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol (CID 90070331) is (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol.
What is the SMILES notation for (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol?
The canonical SMILES for (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol is CC[C@H](C)[C@H](O)[C@H]1CO[C@]2(C)OC[C@H]1[C@H]2C.
What is the InChIKey of (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol?
The InChIKey is JNHUIUXCXLIFHW-FRTGSEIKSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-12,14H,5-7H2,1-4H3/t8-,9+,10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol?
(1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol has a molecular weight of 228.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(1S,4R,5R,8R)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 90070331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).