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

C14H24O3 — CID 13428092

IUPAC(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@H]1OC2(CCCCC2)O[C@@H]1C
InChIInChI=1S/C14H24O3/c1-4-10(2)12(15)13-11(3)16-14(17-13)8-6-5-7-9-14/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyAWQNPZZGXWNJFA-LOWDOPEQSA-N
MW240.34 g/mol
LogP2.63
Rot. Bonds3

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

(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol (PubChem CID 13428092) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
PubChem CID13428092
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@H]1OC2(CCCCC2)O[C@@H]1C
InChIInChI=1S/C14H24O3/c1-4-10(2)12(15)13-11(3)16-14(17-13)8-6-5-7-9-14/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyAWQNPZZGXWNJFA-LOWDOPEQSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
(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
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(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 (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The IUPAC name of (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol (CID 13428092) is (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol is C=C[C@H](C)[C@@H](O)[C@H]1OC2(CCCCC2)O[C@@H]1C.
What is the InChIKey of (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
The InChIKey is AWQNPZZGXWNJFA-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-10(2)12(15)13-11(3)16-14(17-13)8-6-5-7-9-14/h4,10-13,15H,1,5-9H2,2-3H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol?
(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol has a molecular weight of 240.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol is sourced from PubChem (CID 13428092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).