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

C19H34O3 — CID 22855993

IUPAC(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OCCC)[C@]12CO2
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-17-19(15-22-19)18(20-13-5-2)16(3)14-21-17/h11-12,16-18H,4-10,13-15H2,1-3H3/b12-11+/t16-,17-,18-,19-/m0/s1
InChIKeyYUDYAMVQGSGXSG-BQJDIMSJSA-N
MW310.48 g/mol
LogP4.50
Rot. Bonds10

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

(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane (PubChem CID 22855993) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane
PubChem CID22855993
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OCCC)[C@]12CO2
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-17-19(15-22-19)18(20-13-5-2)16(3)14-21-17/h11-12,16-18H,4-10,13-15H2,1-3H3/b12-11+/t16-,17-,18-,19-/m0/s1
InChIKeyYUDYAMVQGSGXSG-BQJDIMSJSA-N
XLogP4.50
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.50
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)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane (CID 22855993) is (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane is CCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OCCC)[C@]12CO2.
What is the InChIKey of (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane?
The InChIKey is YUDYAMVQGSGXSG-BQJDIMSJSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-17-19(15-22-19)18(20-13-5-2)16(3)14-21-17/h11-12,16-18H,4-10,13-15H2,1-3H3/b12-11+/t16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane?
(3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane has a molecular weight of 310.48 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8S)-5-methyl-8-[(E)-non-1-enyl]-4-propoxy-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 22855993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).