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

C13H22O3 — CID 11715571

IUPAC1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
SMILESC=CCC(O)C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,11-12,14H,1,3-10H2/t11?,12-/m0/s1
InChIKeyJRJFMNGLTPVPQB-KIYNQFGBSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds4

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

1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol (PubChem CID 11715571) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
PubChem CID11715571
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
SMILESC=CCC(O)C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,11-12,14H,1,3-10H2/t11?,12-/m0/s1
InChIKeyJRJFMNGLTPVPQB-KIYNQFGBSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The IUPAC name of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol (CID 11715571) is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol.
What is the SMILES notation for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The canonical SMILES for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol is C=CCC(O)C[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The InChIKey is JRJFMNGLTPVPQB-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,11-12,14H,1,3-10H2/t11?,12-/m0/s1.
What are the key properties of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol has a molecular weight of 226.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol is sourced from PubChem (CID 11715571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).