(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one

C17H28O3 — CID 11616131

IUPAC(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
SMILESC=CCC[C@H]1[C@H](C(C)C)C(=O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C17H28O3/c1-6-7-8-13-15(12(2)3)14(18)9-10-17(13)11-19-16(4,5)20-17/h6,12-13,15H,1,7-11H2,2-5H3/t13-,15-,17+/m0/s1
InChIKeyUSIRTOMQXWCZAU-JLJPHGGASA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds4

About (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one

(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one (PubChem CID 11616131) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
PubChem CID11616131
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
SMILESC=CCC[C@H]1[C@H](C(C)C)C(=O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C17H28O3/c1-6-7-8-13-15(12(2)3)14(18)9-10-17(13)11-19-16(4,5)20-17/h6,12-13,15H,1,7-11H2,2-5H3/t13-,15-,17+/m0/s1
InChIKeyUSIRTOMQXWCZAU-JLJPHGGASA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one (CID 11616131) is (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one is C=CCC[C@H]1[C@H](C(C)C)C(=O)CC[C@@]12COC(C)(C)O2.
What is the InChIKey of (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
The InChIKey is USIRTOMQXWCZAU-JLJPHGGASA-N. The full InChI is InChI=1S/C17H28O3/c1-6-7-8-13-15(12(2)3)14(18)9-10-17(13)11-19-16(4,5)20-17/h6,12-13,15H,1,7-11H2,2-5H3/t13-,15-,17+/m0/s1.
What are the key properties of (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one?
(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one has a molecular weight of 280.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 11616131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).