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

C17H30O3 — CID 22855995

IUPAC(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-11-15-17(13-20-17)16(18-3)14(2)12-19-15/h10-11,14-16H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17+/m0/s1
InChIKeyIORQSAAHJVVMSQ-PPSZHAAMSA-N
MW282.42 g/mol
LogP3.72
Rot. Bonds8

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

(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane (PubChem CID 22855995) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
PubChem CID22855995
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane
SMILESCCCCCCC/C=C/[C@@H]1OC[C@H](C)[C@H](OC)[C@@]12CO2
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-11-15-17(13-20-17)16(18-3)14(2)12-19-15/h10-11,14-16H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17+/m0/s1
InChIKeyIORQSAAHJVVMSQ-PPSZHAAMSA-N
XLogP3.72
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.72
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-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane (CID 22855995) is (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane is CCCCCCC/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)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
The InChIKey is IORQSAAHJVVMSQ-PPSZHAAMSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-11-15-17(13-20-17)16(18-3)14(2)12-19-15/h10-11,14-16H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17+/m0/s1.
What are the key properties of (3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane?
(3S,4S,5S,8S)-4-methoxy-5-methyl-8-[(E)-non-1-enyl]-1,7-dioxaspiro[2.5]octane has a molecular weight of 282.42 g/mol, XLogP of 3.72, 8 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)-non-1-enyl]-1,7-dioxaspiro[2.5]octane is sourced from PubChem (CID 22855995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).