(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol

C13H20O3 — CID 10353584

IUPAC(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol
SMILESC=C[C@@H](O)CC1=C(C)CC2(CC1)OCCO2
InChIInChI=1S/C13H20O3/c1-3-12(14)8-11-4-5-13(9-10(11)2)15-6-7-16-13/h3,12,14H,1,4-9H2,2H3/t12-/m1/s1
InChIKeySLWVEHXIFPCHJG-GFCCVEGCSA-N
MW224.30 g/mol
LogP2.17
Rot. Bonds3

About (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol

(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol (PubChem CID 10353584) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol
PubChem CID10353584
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol
SMILESC=C[C@@H](O)CC1=C(C)CC2(CC1)OCCO2
InChIInChI=1S/C13H20O3/c1-3-12(14)8-11-4-5-13(9-10(11)2)15-6-7-16-13/h3,12,14H,1,4-9H2,2H3/t12-/m1/s1
InChIKeySLWVEHXIFPCHJG-GFCCVEGCSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.17
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

(E)-5-[(4S,5S)-5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5467361
(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 11107412
(E,6R)-6-[(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]hex-2-ene-1,6-diol
CID 11558486
(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol
CID 25018184
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 71814732
(Z,1R,5R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-ene-1,5-diol
CID 101750132
(2S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyloct-6-en-1-ol
CID 123276701
7-Hydroxy-8-methylnon-8-en-2-one ethylene ketal
CID 129811574
(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol
CID 134967770
(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-2-en-1-ol
CID 135038087
(2Z)-2-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135042599
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 139125704

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol?
The IUPAC name of (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol (CID 10353584) is (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol.
What is the SMILES notation for (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol?
The canonical SMILES for (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol is C=C[C@@H](O)CC1=C(C)CC2(CC1)OCCO2.
What is the InChIKey of (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol?
The InChIKey is SLWVEHXIFPCHJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-12(14)8-11-4-5-13(9-10(11)2)15-6-7-16-13/h3,12,14H,1,4-9H2,2H3/t12-/m1/s1.
What are the key properties of (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol?
(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol has a molecular weight of 224.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol is sourced from PubChem (CID 10353584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).