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

C16H28O3 — CID 22855996

IUPAC(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-14-16(12-19-16)15(17-3)13(2)11-18-14/h9-10,13-15H,4-8,11-12H2,1-3H3/b10-9+/t13-,14-,15-,16+/m0/s1
InChIKeyMWBXHPVDPOYJGF-XHZXXIAGSA-N
MW268.40 g/mol
LogP3.33
Rot. Bonds7

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

(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane (PubChem CID 22855996) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane
PubChem CID22855996
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-14-16(12-19-16)15(17-3)13(2)11-18-14/h9-10,13-15H,4-8,11-12H2,1-3H3/b10-9+/t13-,14-,15-,16+/m0/s1
InChIKeyMWBXHPVDPOYJGF-XHZXXIAGSA-N
XLogP3.33
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.33
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'}

Analyze (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane (CID 22855996) is (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane is CCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2.
What is the InChIKey of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane?
The InChIKey is MWBXHPVDPOYJGF-XHZXXIAGSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-14-16(12-19-16)15(17-3)13(2)11-18-14/h9-10,13-15H,4-8,11-12H2,1-3H3/b10-9+/t13-,14-,15-,16+/m0/s1.
What are the key properties of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane?
(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane has a molecular weight of 268.40 g/mol, XLogP of 3.33, 7 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-methoxy-5-methyl-8-[(E)-oct-1-enyl]-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 22855996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).