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

C19H28O7 — CID 139050153

IUPACethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-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]1C1CCCCC1
InChIInChI=1S/C19H28O7/c1-5-23-15(20)13-11(2)24-19(14(13)12-9-7-6-8-10-12)16(21)25-18(3,4)26-17(19)22/h11-14H,5-10H2,1-4H3/t11-,13-,14+/m0/s1
InChIKeyXZGVNSALYRGAPO-FPMFFAJLSA-N
MW368.43 g/mol
LogP2.36
Rot. Bonds3

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

ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (PubChem CID 139050153) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
PubChem CID139050153
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Nameethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-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]1C1CCCCC1
InChIInChI=1S/C19H28O7/c1-5-23-15(20)13-11(2)24-19(14(13)12-9-7-6-8-10-12)16(21)25-18(3,4)26-17(19)22/h11-14H,5-10H2,1-4H3/t11-,13-,14+/m0/s1
InChIKeyXZGVNSALYRGAPO-FPMFFAJLSA-N
XLogP2.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
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
(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
Methyl cyclohexylcarbonyl-beta-d-glucuronide, triacetate
CID 557805
dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate
CID 57235148
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153217
methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153223
(3aR,4S,6S,7R,7aR)-4-((R)-1,2-diacetoxyethyl)tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6,7-diyldiacetate
CID 131749848
5-[(1R)-2-cyclohexyl-1-(oxan-2-yloxy)ethyl]-3-(2-hydroxypropan-2-yl)oxolan-2-one
CID 141775310
(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 159714618
methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate
CID 170616021
(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10417308

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate (CID 139050153) is ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-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]1C1CCCCC1.
What is the InChIKey of ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is XZGVNSALYRGAPO-FPMFFAJLSA-N. The full InChI is InChI=1S/C19H28O7/c1-5-23-15(20)13-11(2)24-19(14(13)12-9-7-6-8-10-12)16(21)25-18(3,4)26-17(19)22/h11-14H,5-10H2,1-4H3/t11-,13-,14+/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate?
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 139050153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).