(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane

C16H28O — CID 101234839

IUPAC(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane
SMILESC=C[C@@H]1CCC[C@@]12CCC[C@H](CCCCC)O2
InChIInChI=1S/C16H28O/c1-3-5-6-10-15-11-8-13-16(17-15)12-7-9-14(16)4-2/h4,14-15H,2-3,5-13H2,1H3/t14-,15+,16-/m1/s1
InChIKeyKYUVZLVZPZQJSU-OWCLPIDISA-N
MW236.40 g/mol
LogP4.86
Rot. Bonds5

About (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane

(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane (PubChem CID 101234839) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane
PubChem CID101234839
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane
SMILESC=C[C@@H]1CCC[C@@]12CCC[C@H](CCCCC)O2
InChIInChI=1S/C16H28O/c1-3-5-6-10-15-11-8-13-16(17-15)12-7-9-14(16)4-2/h4,14-15H,2-3,5-13H2,1H3/t14-,15+,16-/m1/s1
InChIKeyKYUVZLVZPZQJSU-OWCLPIDISA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
CID 11149388
2,2,5-Trimethyl-3-(8-nonenyl) tetrahydrofuran
CID 86109080
7-Ethenyl-1-methyl-8-oxabicyclo[3.2.1]octane
CID 102173210
7-Ethenyl-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
CID 134839625
(4S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
CID 134856564
2,2-Diethyl-6-prop-2-enyloxane
CID 14905227
5-Allyl-2,2-diisopropyltetrahydrofuran
CID 14925028
6-Ethyl-3-methyl-2-prop-2-enyloxane
CID 57928133
(2R,3R,5S,6S)-2,3,5-trimethyl-6-prop-2-enyloxane
CID 58223654
(2R,3R,6R)-2,3-dimethyl-6-prop-2-enyloxane
CID 58223664
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 59638521
3-Ethenyl-5-hexyl-2,2-dimethyloxolane
CID 70126022

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane?
The IUPAC name of (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane (CID 101234839) is (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane.
What is the SMILES notation for (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane?
The canonical SMILES for (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane is C=C[C@@H]1CCC[C@@]12CCC[C@H](CCCCC)O2.
What is the InChIKey of (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane?
The InChIKey is KYUVZLVZPZQJSU-OWCLPIDISA-N. The full InChI is InChI=1S/C16H28O/c1-3-5-6-10-15-11-8-13-16(17-15)12-7-9-14(16)4-2/h4,14-15H,2-3,5-13H2,1H3/t14-,15+,16-/m1/s1.
What are the key properties of (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane?
(4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane has a molecular weight of 236.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7S)-4-ethenyl-7-pentyl-6-oxaspiro[4.5]decane is sourced from PubChem (CID 101234839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).