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

C12H20O3 — CID 10398274

IUPAC(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h2,10-11,13H,1,3-9H2/t10-,11+/m0/s1
InChIKeyAJFFLKCZKYLJJZ-WDEREUQCSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds3

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

(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol (PubChem CID 10398274) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
PubChem CID10398274
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h2,10-11,13H,1,3-9H2/t10-,11+/m0/s1
InChIKeyAJFFLKCZKYLJJZ-WDEREUQCSA-N
XLogP2.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
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

(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
(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
(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
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 53465510
[(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 (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol (CID 10398274) is (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol is C=CC[C@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The InChIKey is AJFFLKCZKYLJJZ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h2,10-11,13H,1,3-9H2/t10-,11+/m0/s1.
What are the key properties of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol has a molecular weight of 212.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol is sourced from PubChem (CID 10398274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).