[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate

C33H50O7 — CID 163099557

IUPAC[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-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@@H](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-/m0/s1
InChIKeyRJOLZMOKHPFCRU-OIDZCKRBSA-N
MW558.76 g/mol
LogP6.80
Rot. Bonds8

About [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate

[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate (PubChem CID 163099557) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate
PubChem CID163099557
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-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@@H](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-/m0/s1
InChIKeyRJOLZMOKHPFCRU-OIDZCKRBSA-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 [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate?
The IUPAC name of [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate (CID 163099557) is [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate.
What is the SMILES notation for [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate?
The canonical SMILES for [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-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@@H](C)CC)[C@H]2C)c(C)c(=O)c1C.
What is the InChIKey of [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate?
The InChIKey is RJOLZMOKHPFCRU-OIDZCKRBSA-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-/m0/s1.
What are the key properties of [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate?
[(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-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 [(5R,6S,8S,9S,10S,11R)-2-[(2S)-butan-2-yl]-8-[(1S)-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] (2S)-2-methylbutanoate is sourced from PubChem (CID 163099557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).