(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol

C13H22O3 — CID 170988514

IUPAC(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)=CCC[C@]12CO[C@](C)(CC[C@@H]1O)O2
InChIInChI=1S/C13H22O3/c1-10(2)5-4-7-13-9-15-12(3,16-13)8-6-11(13)14/h5,11,14H,4,6-9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyYKFIFCWAYVTDNA-AVGNSLFASA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds3

About (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 170988514) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID170988514
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)=CCC[C@]12CO[C@](C)(CC[C@@H]1O)O2
InChIInChI=1S/C13H22O3/c1-10(2)5-4-7-13-9-15-12(3,16-13)8-6-11(13)14/h5,11,14H,4,6-9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyYKFIFCWAYVTDNA-AVGNSLFASA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 170988514) is (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)=CCC[C@]12CO[C@](C)(CC[C@@H]1O)O2.
What is the InChIKey of (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is YKFIFCWAYVTDNA-AVGNSLFASA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)5-4-7-13-9-15-12(3,16-13)8-6-11(13)14/h5,11,14H,4,6-9H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 226.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-methyl-1-(4-methylpent-3-enyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 170988514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).