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

C25H40O6 — CID 11618977

IUPAC[(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate
SMILESCC[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@]2(O1)O[C@H]([C@H](C)C=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H]2C
InChIInChI=1S/C25H40O6/c1-10-14(4)22-16(6)21(28)18(8)25(30-22)19(9)24(29-20(27)11-13(2)3)17(7)23(31-25)15(5)12-26/h12-15,17-19,23-24H,10-11H2,1-9H3/t14-,15+,17-,18+,19+,23+,24+,25-/m0/s1
InChIKeyAQRVQSIUBWKLRF-XRLPMCNRSA-N
MW436.59 g/mol
LogP4.70
Rot. Bonds7

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

[(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate (PubChem CID 11618977) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-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]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate
PubChem CID11618977
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate
SMILESCC[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@]2(O1)O[C@H]([C@H](C)C=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H]2C
InChIInChI=1S/C25H40O6/c1-10-14(4)22-16(6)21(28)18(8)25(30-22)19(9)24(29-20(27)11-13(2)3)17(7)23(31-25)15(5)12-26/h12-15,17-19,23-24H,10-11H2,1-9H3/t14-,15+,17-,18+,19+,23+,24+,25-/m0/s1
InChIKeyAQRVQSIUBWKLRF-XRLPMCNRSA-N
XLogP4.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-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]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-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]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate (CID 11618977) is [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-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]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-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]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate is CC[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@]2(O1)O[C@H]([C@H](C)C=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H]2C.
What is the InChIKey of [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate?
The InChIKey is AQRVQSIUBWKLRF-XRLPMCNRSA-N. The full InChI is InChI=1S/C25H40O6/c1-10-14(4)22-16(6)21(28)18(8)25(30-22)19(9)24(29-20(27)11-13(2)3)17(7)23(31-25)15(5)12-26/h12-15,17-19,23-24H,10-11H2,1-9H3/t14-,15+,17-,18+,19+,23+,24+,25-/m0/s1.
What are the key properties of [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate?
[(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate has a molecular weight of 436.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,8S,9S,10R,11R)-2-[(2S)-butan-2-yl]-3,5,9,11-tetramethyl-4-oxo-8-[(2S)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-2-en-10-yl] 3-methylbutanoate is sourced from PubChem (CID 11618977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).