ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C17H28O5 — CID 138984492

IUPACethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@]23CC(OCC)O[C@H]2CC(C)(C)[C@H]13
InChIInChI=1S/C17H28O5/c1-5-19-13(18)7-11-15-16(3,4)8-12-17(15,10-21-11)9-14(22-12)20-6-2/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14?,15-,17+/m0/s1
InChIKeyMZWZVPNPJXJHKS-XUWGBDFTSA-N
MW312.41 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 138984492) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID138984492
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@]23CC(OCC)O[C@H]2CC(C)(C)[C@H]13
InChIInChI=1S/C17H28O5/c1-5-19-13(18)7-11-15-16(3,4)8-12-17(15,10-21-11)9-14(22-12)20-6-2/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14?,15-,17+/m0/s1
InChIKeyMZWZVPNPJXJHKS-XUWGBDFTSA-N
XLogP2.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate with MolForge

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Related Compounds

[(1S,2R,3S,6S,7R,8R,11S)-8-hydroxy-6-methoxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
CID 163132154
ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984491
(1S,4R,6S,7S,8R,9R,12R)-9-methoxy-6-methyl-3,10-dioxatetracyclo[5.4.1.01,8.04,12]dodecan-11-one
CID 139095932
methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 11638262
methyl (6aR)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 57700941
(1R,8S,10S)-10,11,11-trimethyl-5,7-dioxatricyclo[6.3.0.02,6]undecan-4-one
CID 58592214
(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59909458
[(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate
CID 70317335
(2S,12R)-2-tert-butyl-12-methoxy-13-[[(3R,4S)-3-methoxy-4-methyl-5-oxooxolan-2-yl]methyl]-5,8,10-trioxatetracyclo[5.5.1.01,9.04,13]tridecane-6,11-dione
CID 70317962
[(4S,13S)-4-tert-butyl-13-methyl-7,14-dioxo-8,10,15-trioxapentacyclo[9.6.0.01,5.05,9.012,16]heptadecan-2-yl] acetate
CID 70319097
[(11S)-11-tert-butyl-8-[2-(2-methylpropoxy)propyl]-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] formate
CID 88268744
[(11S)-11-tert-butyl-8-[[(4S)-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] formate
CID 88268747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 138984492) is ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is CCOC(=O)C[C@@H]1OC[C@]23CC(OCC)O[C@H]2CC(C)(C)[C@H]13.
What is the InChIKey of ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is MZWZVPNPJXJHKS-XUWGBDFTSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-19-13(18)7-11-15-16(3,4)8-12-17(15,10-21-11)9-14(22-12)20-6-2/h11-12,14-15H,5-10H2,1-4H3/t11-,12-,14?,15-,17+/m0/s1.
What are the key properties of ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 312.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 138984492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).