(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C17H26O3 — CID 10564569

IUPAC(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=CC(=O)O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C17H26O3/c1-5-6-7-14-10-16(18)20-17(19-14)11-13(4)8-9-15(17)12(2)3/h5,10,12-13,15H,1,6-9,11H2,2-4H3/t13-,15+,17-/m1/s1
InChIKeyZAHGNKRXNAZXJG-UKPHBRMFSA-N
MW278.39 g/mol
LogP4.20
Rot. Bonds4

About (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10564569) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10564569
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=CC(=O)O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C17H26O3/c1-5-6-7-14-10-16(18)20-17(19-14)11-13(4)8-9-15(17)12(2)3/h5,10,12-13,15H,1,6-9,11H2,2-4H3/t13-,15+,17-/m1/s1
InChIKeyZAHGNKRXNAZXJG-UKPHBRMFSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10984044
(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 14641476
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CID 100964564
(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10767394
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CID 11506561
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CID 15728160
2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 102264383
(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
CID 10523628
(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]
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trimethyl-[(2'S,5'R)-5'-methyl-2'-propan-2-yl-1-trimethylsilyloxyspiro[benzo[d][1,3]benzodioxepine-6,1'-cyclohexane]-11-yl]oxysilane
CID 10255368

Frequently Asked Questions

What is the IUPAC name of (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10564569) is (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is C=CCCC1=CC(=O)O[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is ZAHGNKRXNAZXJG-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-6-7-14-10-16(18)20-17(19-14)11-13(4)8-9-15(17)12(2)3/h5,10,12-13,15H,1,6-9,11H2,2-4H3/t13-,15+,17-/m1/s1.
What are the key properties of (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 278.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).