ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate

C23H36O4 — CID 134918884

IUPACethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)/C1=C/C[C@@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/CC/C(C)=C/C1
InChIInChI=1S/C23H36O4/c1-7-25-21(24)19-13-11-17(2)9-8-10-18(3)12-14-20-23(6,16-15-19)27-22(4,5)26-20/h10-11,15,20H,7-9,12-14,16H2,1-6H3/b17-11+,18-10+,19-15+/t20-,23+/m0/s1
InChIKeyKZCSWQZMDMNBES-VBSXXJGASA-N
MW376.54 g/mol
LogP5.63
Rot. Bonds2

About ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate

ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate (PubChem CID 134918884) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
PubChem CID134918884
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)/C1=C/C[C@@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/CC/C(C)=C/C1
InChIInChI=1S/C23H36O4/c1-7-25-21(24)19-13-11-17(2)9-8-10-18(3)12-14-20-23(6,16-15-19)27-22(4,5)26-20/h10-11,15,20H,7-9,12-14,16H2,1-6H3/b17-11+,18-10+,19-15+/t20-,23+/m0/s1
InChIKeyKZCSWQZMDMNBES-VBSXXJGASA-N
XLogP5.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate with MolForge

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Related Compounds

(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56662800
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56679841
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] acetate
CID 21725059
[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
CID 163035402
amphidinolide X
CID 10895617
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (E)-3-[(2S,4R,5S)-5-[(E)-9-hydroxy-3-methylnon-3-en-7-ynyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
CID 11361830
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxo-8-tridecenoate
CID 129803760
(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione
CID 134839135

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate?
The IUPAC name of ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate (CID 134918884) is ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate?
The canonical SMILES for ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate is CCOC(=O)/C1=C/C[C@@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/CC/C(C)=C/C1.
What is the InChIKey of ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate?
The InChIKey is KZCSWQZMDMNBES-VBSXXJGASA-N. The full InChI is InChI=1S/C23H36O4/c1-7-25-21(24)19-13-11-17(2)9-8-10-18(3)12-14-20-23(6,16-15-19)27-22(4,5)26-20/h10-11,15,20H,7-9,12-14,16H2,1-6H3/b17-11+,18-10+,19-15+/t20-,23+/m0/s1.
What are the key properties of ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate?
ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 134918884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).