[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate

C33H50O7 — CID 163099558

IUPAC[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate
SMILESCCc1oc([C@H](C)[C@@H]2O[C@]3(OC([C@H](C)CC)=C(C)C(=O)[C@@H]3C)C(C)[C@@H](OC(=O)C(C)CC)[C@@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C33H50O7/c1-13-16(4)28-20(8)27(35)23(11)33(39-28)24(12)31(38-32(36)17(5)14-2)22(10)30(40-33)21(9)29-19(7)26(34)18(6)25(15-3)37-29/h16-17,21-24,30-31H,13-15H2,1-12H3/t16-,17?,21+,22-,23+,24?,30+,31+,33+/m1/s1
InChIKeyRJOLZMOKHPFCRU-NPYKEVLCSA-N
MW558.76 g/mol
LogP6.80
Rot. Bonds8

About [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate

[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate (PubChem CID 163099558) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate
PubChem CID163099558
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate
SMILESCCc1oc([C@H](C)[C@@H]2O[C@]3(OC([C@H](C)CC)=C(C)C(=O)[C@@H]3C)C(C)[C@@H](OC(=O)C(C)CC)[C@@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C33H50O7/c1-13-16(4)28-20(8)27(35)23(11)33(39-28)24(12)31(38-32(36)17(5)14-2)22(10)30(40-33)21(9)29-19(7)26(34)18(6)25(15-3)37-29/h16-17,21-24,30-31H,13-15H2,1-12H3/t16-,17?,21+,22-,23+,24?,30+,31+,33+/m1/s1
InChIKeyRJOLZMOKHPFCRU-NPYKEVLCSA-N
XLogP6.80
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate with MolForge

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Related Compounds

(5S,6R,8S,9R,10S,11S)-10-hydroxy-3,5,9,11-tetramethyl-2,8-di(propan-2-yl)-1,7-dioxaspiro[5.5]undec-2-en-4-one
CID 11659846
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
[2-[3,5-dimethyl-4-oxo-6-(3-propanoyloxypentan-2-yl)pyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethyl-5-propanoyloxynon-6-en-3-yl] 3-methylbutanoate
CID 162931114
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(1,1-dioxothian-4-yl) 2-methylbutanoate
CID 166570819
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
CID 162819117
[(9R,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
CID 162978729
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
CID 22082246
(5-hydroxyoxolan-3-yl) 2-methylbutanoate
CID 59372752
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate?
The IUPAC name of [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate (CID 163099558) is [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate.
What is the SMILES notation for [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate?
The canonical SMILES for [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate is CCc1oc([C@H](C)[C@@H]2O[C@]3(OC([C@H](C)CC)=C(C)C(=O)[C@@H]3C)C(C)[C@@H](OC(=O)C(C)CC)[C@@H]2C)c(C)c(=O)c1C.
What is the InChIKey of [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate?
The InChIKey is RJOLZMOKHPFCRU-NPYKEVLCSA-N. The full InChI is InChI=1S/C33H50O7/c1-13-16(4)28-20(8)27(35)23(11)33(39-28)24(12)31(38-32(36)17(5)14-2)22(10)30(40-33)21(9)29-19(7)26(34)18(6)25(15-3)37-29/h16-17,21-24,30-31H,13-15H2,1-12H3/t16-,17?,21+,22-,23+,24?,30+,31+,33+/m1/s1.
What are the key properties of [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate?
[(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate has a molecular weight of 558.76 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,8R,9R,10S,11S)-2-[(2R)-butan-2-yl]-8-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-3,5,9,11-tetramethyl-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 2-methylbutanoate is sourced from PubChem (CID 163099558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).