methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate

C14H16O6 — CID 101436074

IUPACmethyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=CCC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H16O6/c1-8(10(15)18-4)9-6-5-7-14(9)11(16)19-13(2,3)20-12(14)17/h5-6,9H,1,7H2,2-4H3/t9-/m0/s1
InChIKeyJXINFUXPWDGMKG-VIFPVBQESA-N
MW280.28 g/mol
LogP1.11
Rot. Bonds2

About methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate

methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate (PubChem CID 101436074) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate
PubChem CID101436074
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=CCC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H16O6/c1-8(10(15)18-4)9-6-5-7-14(9)11(16)19-13(2,3)20-12(14)17/h5-6,9H,1,7H2,2-4H3/t9-/m0/s1
InChIKeyJXINFUXPWDGMKG-VIFPVBQESA-N
XLogP1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate (CID 101436074) is methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C=CCC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate?
The InChIKey is JXINFUXPWDGMKG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O6/c1-8(10(15)18-4)9-6-5-7-14(9)11(16)19-13(2,3)20-12(14)17/h5-6,9H,1,7H2,2-4H3/t9-/m0/s1.
What are the key properties of methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate?
methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-8,8-dimethyl-6,10-dioxo-7,9-dioxaspiro[4.5]dec-2-en-4-yl]prop-2-enoate is sourced from PubChem (CID 101436074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).