(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one

C16H24O4 — CID 132606212

IUPAC(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
SMILESC=CCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h2,11-13,15,17H,1,3-10H2/t13-,15-,16+/m0/s1
InChIKeyIDMZCDFNBBUAPY-CWRNSKLLSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds10

About (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one

(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one (PubChem CID 132606212) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
PubChem CID132606212
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
SMILESC=CCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h2,11-13,15,17H,1,3-10H2/t13-,15-,16+/m0/s1
InChIKeyIDMZCDFNBBUAPY-CWRNSKLLSA-N
XLogP2.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromofuran-3-yl)oct-7-en-1-ol
CID 107012254
(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
CID 38352336
3-hydroxydec-9-enoic acid
CID 19010677
furan-2,5-dione;hexadec-1-ene
CID 87102971
furan-2,5-dione;oct-1-ene
CID 86738184
1-(2,3-dihydro-1H-inden-1-yl)oct-7-en-1-ol
CID 107008599
(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59991433
1-(3-methylcyclopentyl)oct-7-en-1-ol
CID 107008594
1-(furan-3-yl)oct-7-en-1-one
CID 107008234
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
1-(4-fluorophenyl)oct-7-en-1-ol
CID 107008476
3-hydroxyhenicosa-12,20-dienoic acid
CID 139805434

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The IUPAC name of (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one (CID 132606212) is (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The canonical SMILES for (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one is C=CCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2.
What is the InChIKey of (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
The InChIKey is IDMZCDFNBBUAPY-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h2,11-13,15,17H,1,3-10H2/t13-,15-,16+/m0/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one?
(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one has a molecular weight of 280.36 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one is sourced from PubChem (CID 132606212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).