(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane

C20H36O4 — CID 22855989

IUPAC(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@]12CO2
InChIInChI=1S/C20H36O4/c1-4-6-8-9-10-11-12-13-18-20(16-24-20)19(21-3)17(15-23-18)22-14-7-5-2/h12-13,17-19H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20+/m1/s1
InChIKeyIPYASPQWABQHTR-MZRDXZDZSA-N
MW340.50 g/mol
LogP4.27
Rot. Bonds12

About (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane

(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane (PubChem CID 22855989) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
PubChem CID22855989
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@]12CO2
InChIInChI=1S/C20H36O4/c1-4-6-8-9-10-11-12-13-18-20(16-24-20)19(21-3)17(15-23-18)22-14-7-5-2/h12-13,17-19H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20+/m1/s1
InChIKeyIPYASPQWABQHTR-MZRDXZDZSA-N
XLogP4.27
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane (CID 22855989) is (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane is CCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@]12CO2.
What is the InChIKey of (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The InChIKey is IPYASPQWABQHTR-MZRDXZDZSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-6-8-9-10-11-12-13-18-20(16-24-20)19(21-3)17(15-23-18)22-14-7-5-2/h12-13,17-19H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20+/m1/s1.
What are the key properties of (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
(3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane has a molecular weight of 340.50 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,8S)-5-butoxy-4-methoxy-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 22855989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).