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

C13H22O3 — CID 11499581

IUPAC(2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
SMILESC=CC[C@H](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-RYUDHWBXSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds4

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

(2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol (PubChem CID 11499581) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
PubChem CID11499581
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
SMILESC=CC[C@H](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-RYUDHWBXSA-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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Related Compounds

5-(2-Methyl-1,3-dioxolan-2-yl)pent-1-en-3-ol
CID 10057979
(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(4R,5R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 71573609
(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 129321816
[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 12190813
(5-Allyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 21061831
(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 10242290

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The IUPAC name of (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol (CID 11499581) is (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol is C=CC[C@H](O)C[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
The InChIKey is JRJFMNGLTPVPQB-RYUDHWBXSA-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 (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol?
(2S)-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 (2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol is sourced from PubChem (CID 11499581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).