(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane

C18H32O3 — CID 57280670

IUPAC(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OCC)[C@]12CO2
InChIInChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-16-18(14-21-18)17(19-5-2)15(3)13-20-16/h11-12,15-17H,4-10,13-14H2,1-3H3/t15-,16-,17-,18-/m0/s1
InChIKeyLXPNAXLURXEEJB-XSLAGTTESA-N
MW296.45 g/mol
LogP4.11
Rot. Bonds9

About (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane

(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane (PubChem CID 57280670) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane
PubChem CID57280670
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OCC)[C@]12CO2
InChIInChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-16-18(14-21-18)17(19-5-2)15(3)13-20-16/h11-12,15-17H,4-10,13-14H2,1-3H3/t15-,16-,17-,18-/m0/s1
InChIKeyLXPNAXLURXEEJB-XSLAGTTESA-N
XLogP4.11
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane (CID 57280670) is (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane is CCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OCC)[C@]12CO2.
What is the InChIKey of (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane?
The InChIKey is LXPNAXLURXEEJB-XSLAGTTESA-N. The full InChI is InChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-16-18(14-21-18)17(19-5-2)15(3)13-20-16/h11-12,15-17H,4-10,13-14H2,1-3H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane?
(3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane has a molecular weight of 296.45 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8S)-4-ethoxy-5-methyl-8-non-1-enyl-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 57280670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).