(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol

C13H22O3 — CID 11637180

IUPAC(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O3/c1-3-10(2)12(14)11-9-15-13(16-11)7-5-4-6-8-13/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12+/m0/s1
InChIKeyBRKSCMKFXDKAJL-QJPTWQEYSA-N
MW226.32 g/mol
LogP2.25
Rot. Bonds3

About (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol

(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol (PubChem CID 11637180) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
PubChem CID11637180
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O3/c1-3-10(2)12(14)11-9-15-13(16-11)7-5-4-6-8-13/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12+/m0/s1
InChIKeyBRKSCMKFXDKAJL-QJPTWQEYSA-N
XLogP2.25
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 ≤ 52.25
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 (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol (CID 11637180) is (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol is C=C[C@H](C)[C@@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol?
The InChIKey is BRKSCMKFXDKAJL-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-10(2)12(14)11-9-15-13(16-11)7-5-4-6-8-13/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12+/m0/s1.
What are the key properties of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol?
(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 11637180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).