[(5R,6S,8S,9S,10R,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] 3-methylbutanoate

C33H50O7 — CID 11584885

IUPAC[(5R,6S,8S,9S,10R,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] 3-methylbutanoate
SMILESCCc1oc([C@@H](C)[C@H]2O[C@]3(OC([C@@H](C)CC)=C(C)C(=O)[C@H]3C)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C33H50O7/c1-13-17(5)29-20(8)28(36)23(11)33(39-29)24(12)32(38-26(34)15-16(3)4)22(10)31(40-33)21(9)30-19(7)27(35)18(6)25(14-2)37-30/h16-17,21-24,31-32H,13-15H2,1-12H3/t17-,21+,22-,23+,24+,31+,32+,33-/m0/s1
InChIKeyDEGDJIVUHWUUKN-IPTUVNPRSA-N
MW558.76 g/mol
LogP6.80
Rot. Bonds8

About [(5R,6S,8S,9S,10R,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] 3-methylbutanoate

[(5R,6S,8S,9S,10R,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] 3-methylbutanoate (PubChem CID 11584885) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(5R,6S,8S,9S,10R,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] 3-methylbutanoate.

Molecular Properties

Compound Name[(5R,6S,8S,9S,10R,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] 3-methylbutanoate
PubChem CID11584885
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name[(5R,6S,8S,9S,10R,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] 3-methylbutanoate
SMILESCCc1oc([C@@H](C)[C@H]2O[C@]3(OC([C@@H](C)CC)=C(C)C(=O)[C@H]3C)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C33H50O7/c1-13-17(5)29-20(8)28(36)23(11)33(39-29)24(12)32(38-26(34)15-16(3)4)22(10)31(40-33)21(9)30-19(7)27(35)18(6)25(14-2)37-30/h16-17,21-24,31-32H,13-15H2,1-12H3/t17-,21+,22-,23+,24+,31+,32+,33-/m0/s1
InChIKeyDEGDJIVUHWUUKN-IPTUVNPRSA-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,10R,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] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,8S,9S,10R,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] 3-methylbutanoate?
The IUPAC name of [(5R,6S,8S,9S,10R,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] 3-methylbutanoate (CID 11584885) is [(5R,6S,8S,9S,10R,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] 3-methylbutanoate.
What is the SMILES notation for [(5R,6S,8S,9S,10R,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] 3-methylbutanoate?
The canonical SMILES for [(5R,6S,8S,9S,10R,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] 3-methylbutanoate is CCc1oc([C@@H](C)[C@H]2O[C@]3(OC([C@@H](C)CC)=C(C)C(=O)[C@H]3C)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)c(C)c(=O)c1C.
What is the InChIKey of [(5R,6S,8S,9S,10R,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] 3-methylbutanoate?
The InChIKey is DEGDJIVUHWUUKN-IPTUVNPRSA-N. The full InChI is InChI=1S/C33H50O7/c1-13-17(5)29-20(8)28(36)23(11)33(39-29)24(12)32(38-26(34)15-16(3)4)22(10)31(40-33)21(9)30-19(7)27(35)18(6)25(14-2)37-30/h16-17,21-24,31-32H,13-15H2,1-12H3/t17-,21+,22-,23+,24+,31+,32+,33-/m0/s1.
What are the key properties of [(5R,6S,8S,9S,10R,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] 3-methylbutanoate?
[(5R,6S,8S,9S,10R,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] 3-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,10R,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] 3-methylbutanoate is sourced from PubChem (CID 11584885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).