methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate

C20H24O7 — CID 10861729

IUPACmethyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CCC2=O
InChIInChI=1S/C20H24O7/c1-19(11-10-16(22)24-2)18(23)26-13-20(19)15(21)8-9-17(27-20)25-12-14-6-4-3-5-7-14/h3-7,17H,8-13H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyAKVDKGIPJVYWIR-SXLOBPIMSA-N
MW376.41 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate

methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate (PubChem CID 10861729) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate
PubChem CID10861729
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CCC2=O
InChIInChI=1S/C20H24O7/c1-19(11-10-16(22)24-2)18(23)26-13-20(19)15(21)8-9-17(27-20)25-12-14-6-4-3-5-7-14/h3-7,17H,8-13H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyAKVDKGIPJVYWIR-SXLOBPIMSA-N
XLogP2.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate (CID 10861729) is methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate is COC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CCC2=O.
What is the InChIKey of methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate?
The InChIKey is AKVDKGIPJVYWIR-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H24O7/c1-19(11-10-16(22)24-2)18(23)26-13-20(19)15(21)8-9-17(27-20)25-12-14-6-4-3-5-7-14/h3-7,17H,8-13H2,1-2H3/t17-,19+,20-/m0/s1.
What are the key properties of methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate?
methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate has a molecular weight of 376.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5S,7S)-4-methyl-3,10-dioxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]decan-4-yl]propanoate is sourced from PubChem (CID 10861729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).