ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate

C16H24O7 — CID 139050150

IUPACethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C
InChIInChI=1S/C16H24O7/c1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h8-11H,7H2,1-6H3/t9-,10-,11+/m1/s1
InChIKeyBXYDQXPRVIIWOR-MXWKQRLJSA-N
MW328.36 g/mol
LogP1.43
Rot. Bonds3

About ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate

ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (PubChem CID 139050150) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
PubChem CID139050150
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Nameethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C
InChIInChI=1S/C16H24O7/c1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h8-11H,7H2,1-6H3/t9-,10-,11+/m1/s1
InChIKeyBXYDQXPRVIIWOR-MXWKQRLJSA-N
XLogP1.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (CID 139050150) is ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C.
What is the InChIKey of ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is BXYDQXPRVIIWOR-MXWKQRLJSA-N. The full InChI is InChI=1S/C16H24O7/c1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h8-11H,7H2,1-6H3/t9-,10-,11+/m1/s1.
What are the key properties of ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 139050150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).