[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate

C21H34O5 — CID 102359447

IUPAC[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)C[C@@H](OC(=O)C(C)(C)C)C[C@@H](CC=O)O2
InChIInChI=1S/C21H34O5/c1-7-14(2)18-15(3)8-10-21(26-18)13-17(12-16(25-21)9-11-22)24-19(23)20(4,5)6/h8,10-11,14-18H,7,9,12-13H2,1-6H3/t14-,15-,16+,17-,18+,21-/m0/s1
InChIKeyWIDXKUSXJKDRMO-RDTNQEAYSA-N
MW366.50 g/mol
LogP4.05
Rot. Bonds5

About [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate

[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate (PubChem CID 102359447) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate
PubChem CID102359447
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)C[C@@H](OC(=O)C(C)(C)C)C[C@@H](CC=O)O2
InChIInChI=1S/C21H34O5/c1-7-14(2)18-15(3)8-10-21(26-18)13-17(12-16(25-21)9-11-22)24-19(23)20(4,5)6/h8,10-11,14-18H,7,9,12-13H2,1-6H3/t14-,15-,16+,17-,18+,21-/m0/s1
InChIKeyWIDXKUSXJKDRMO-RDTNQEAYSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
CID 139597700
20,21-Didehydroacutiphycin
CID 23425161
(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 11826917
(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
CID 163186983
(1R,3S,5S,7S,9S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(Z)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16758548
(1R,3S,5S,7S,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 9548041
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate
CID 46201496
(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 101457591
(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
CID 134887952
1,9,17-Trihydroxy-8,10,10,12,14-pentamethyl-5-(pent-3-en-1-yl)-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 73119274
CID 156580489
CID 156580489

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate (CID 102359447) is [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate is CC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)C[C@@H](OC(=O)C(C)(C)C)C[C@@H](CC=O)O2.
What is the InChIKey of [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate?
The InChIKey is WIDXKUSXJKDRMO-RDTNQEAYSA-N. The full InChI is InChI=1S/C21H34O5/c1-7-14(2)18-15(3)8-10-21(26-18)13-17(12-16(25-21)9-11-22)24-19(23)20(4,5)6/h8,10-11,14-18H,7,9,12-13H2,1-6H3/t14-,15-,16+,17-,18+,21-/m0/s1.
What are the key properties of [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate?
[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate has a molecular weight of 366.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102359447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).