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

C17H30O — CID 11149388

IUPAC(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
SMILESC=C[C@]1(C)CCC[C@@]12CCC[C@H](CCCCC)O2
InChIInChI=1S/C17H30O/c1-4-6-7-10-15-11-8-13-17(18-15)14-9-12-16(17,3)5-2/h5,15H,2,4,6-14H2,1,3H3/t15-,16+,17-/m0/s1
InChIKeyUHXSTUUKUXCONT-BBWFWOEESA-N
MW250.43 g/mol
LogP5.25
Rot. Bonds5

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

(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane (PubChem CID 11149388) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
PubChem CID11149388
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
SMILESC=C[C@]1(C)CCC[C@@]12CCC[C@H](CCCCC)O2
InChIInChI=1S/C17H30O/c1-4-6-7-10-15-11-8-13-17(18-15)14-9-12-16(17,3)5-2/h5,15H,2,4,6-14H2,1,3H3/t15-,16+,17-/m0/s1
InChIKeyUHXSTUUKUXCONT-BBWFWOEESA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.25
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-7-pentyl-6-oxaspiro[4.5]decane
CID 101234839
(4S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane
CID 134856564
3-Ethenyl-3-methyl-6-oxaspiro[4.5]decane
CID 89148690
8-(3,3-Dimethylpent-4-en-2-yloxy)spiro[4.5]decane
CID 129203148
2-[(2-Ethyl-2,3-dimethylcyclopentyl)methyl]-4-methylideneoxane
CID 143681814
4,4-Dimethyl-2,2-bis(pent-4-enyl)oxane
CID 149759780
2,2,3-Triethyl-3-hex-5-enyloxane
CID 152090044
(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane
CID 175247841
(1S,4S)-1,4-bis(ethenyl)-6-oxaspiro[4.5]decane
CID 101589758

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane?
The IUPAC name of (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane (CID 11149388) is (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane.
What is the SMILES notation for (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane?
The canonical SMILES for (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane is C=C[C@]1(C)CCC[C@@]12CCC[C@H](CCCCC)O2.
What is the InChIKey of (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane?
The InChIKey is UHXSTUUKUXCONT-BBWFWOEESA-N. The full InChI is InChI=1S/C17H30O/c1-4-6-7-10-15-11-8-13-17(18-15)14-9-12-16(17,3)5-2/h5,15H,2,4,6-14H2,1,3H3/t15-,16+,17-/m0/s1.
What are the key properties of (4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane?
(4S,5R,7S)-4-ethenyl-4-methyl-7-pentyl-6-oxaspiro[4.5]decane has a molecular weight of 250.43 g/mol, XLogP of 5.25, 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-4-methyl-7-pentyl-6-oxaspiro[4.5]decane is sourced from PubChem (CID 11149388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).