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

C14H24O3 — CID 165415772

IUPAC(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C14H24O3/c1-4-13(2,3)12(15)11-10-16-14(17-11)8-6-5-7-9-14/h4,11-12,15H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyDHFQVLNBGUCZAX-VXGBXAGGSA-N
MW240.34 g/mol
LogP2.64
Rot. Bonds3

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

(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol (PubChem CID 165415772) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol
PubChem CID165415772
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C14H24O3/c1-4-13(2,3)12(15)11-10-16-14(17-11)8-6-5-7-9-14/h4,11-12,15H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyDHFQVLNBGUCZAX-VXGBXAGGSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol with MolForge

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Related Compounds

(1R,2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415776
(1R,2S)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415791
(2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415810
(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 10242290
(S)-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10398274
(1R,2R)-2-methyl-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10513443
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11275459
1,2-Dideoxy-2-ethenyl-4,5-O-(1-methylethylidene)-D-erythro-pentitol
CID 11321379
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11435376
(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428078
(1R,2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428080
(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428081

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol?
The IUPAC name of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol (CID 165415772) is (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol is C=CC(C)(C)[C@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol?
The InChIKey is DHFQVLNBGUCZAX-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-13(2,3)12(15)11-10-16-14(17-11)8-6-5-7-9-14/h4,11-12,15H,1,5-10H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of (1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol?
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethylbut-3-en-1-ol has a molecular weight of 240.34 g/mol, XLogP of 2.64, 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]-2,2-dimethylbut-3-en-1-ol is sourced from PubChem (CID 165415772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).