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

C32H48O14 — CID 139050149

IUPACethyl (2R,3S,4S)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate;ethyl (2S,3R,4R)-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.CCOC(=O)[C@H]1[C@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@@H]1C(C)C
InChIInChI=1S/2C16H24O7/c2*1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h2*8-11H,7H2,1-6H3/t2*9-,10-,11+/m10/s1
InChIKeyDXDXOMUGJADGDD-WYDXRQDBSA-N
MW656.72 g/mol
LogP2.86
Rot. Bonds6

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 (2S,3R,4R)-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;ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (PubChem CID 139050149) has the molecular formula C32H48O14 and a molecular weight of 656.72 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;ethyl (2S,3R,4R)-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;ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
PubChem CID139050149
Molecular FormulaC32H48O14
Molecular Weight656.72 g/mol
Exact Mass656.30
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;ethyl (2S,3R,4R)-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.CCOC(=O)[C@H]1[C@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@@H]1C(C)C
InChIInChI=1S/2C16H24O7/c2*1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h2*8-11H,7H2,1-6H3/t2*9-,10-,11+/m10/s1
InChIKeyDXDXOMUGJADGDD-WYDXRQDBSA-N
XLogP2.86
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-3-acetyl-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
CID 139050152
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate
CID 11706142
methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate
CID 56589769
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethoxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trimethoxy-4,6-dimethyloxan-4-yl]oxyoxane-2-carboxylate
CID 101845696
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate
CID 101845697
(2R,4R)-2,8,8-trimethyl-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-6,10-dione
CID 102310979
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
ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050151
ethyl (9R,10R,11R)-9-hydroxy-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
CID 177453367
ethyl (9S,10S,11R)-3,3,9-trimethyl-1,5-dioxo-11-propan-2-yl-2,4,7-trioxaspiro[5.5]undecane-10-carboxylate
CID 177473991

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;ethyl (2S,3R,4R)-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;ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (CID 139050149) 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;ethyl (2S,3R,4R)-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;ethyl (2S,3R,4R)-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;ethyl (2S,3R,4R)-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.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;ethyl (2S,3R,4R)-2,8,8-trimethyl-6,10-dioxo-4-propan-2-yl-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is DXDXOMUGJADGDD-WYDXRQDBSA-N. The full InChI is InChI=1S/2C16H24O7/c2*1-7-20-12(17)10-9(4)21-16(11(10)8(2)3)13(18)22-15(5,6)23-14(16)19/h2*8-11H,7H2,1-6H3/t2*9-,10-,11+/m10/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 (2S,3R,4R)-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;ethyl (2S,3R,4R)-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 656.72 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 14 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;ethyl (2S,3R,4R)-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 139050149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).