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

C18H28O3 — CID 14641476

IUPAC(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(C)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3/t13-,16+,18-/m1/s1
InChIKeyXDYITHCSXSFLBY-RPVQJOFSSA-N
MW292.42 g/mol
LogP4.59
Rot. Bonds4

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

(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 14641476) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID14641476
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(C)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3/t13-,16+,18-/m1/s1
InChIKeyXDYITHCSXSFLBY-RPVQJOFSSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
CID 68641707
7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
(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
(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 100964564
(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
(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
3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 59839194
(1S,2S,5R)-5-methyl-2-propan-2-yl-1-prop-2-enylcyclohexan-1-ol
CID 11401335
2-[(4S,6R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethanol
CID 10923156
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
(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]
CID 10455704

Frequently Asked Questions

What is the IUPAC name of (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (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) is (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is C=CCCC1=C(C)O[C@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is XDYITHCSXSFLBY-RPVQJOFSSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3/t13-,16+,18-/m1/s1.
What are the key properties of (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 292.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 14641476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).