ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate

C25H40O4 — CID 177443236

IUPACethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate
SMILESCCOC(=O)/C1=C\CC[C@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/C=C(\C(C)C)CC1
InChIInChI=1S/C25H40O4/c1-8-27-23(26)21-10-9-17-25(7)22(28-24(5,6)29-25)16-12-19(4)11-13-20(14-15-21)18(2)3/h10-11,13,18,22H,8-9,12,14-17H2,1-7H3/b19-11+,20-13-,21-10-/t22-,25-/m0/s1
InChIKeyPUPWAJDOEHBTQU-PYEIXMPNSA-N
MW404.59 g/mol
LogP6.27
Rot. Bonds3

About ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate

ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate (PubChem CID 177443236) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate
PubChem CID177443236
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nameethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate
SMILESCCOC(=O)/C1=C\CC[C@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/C=C(\C(C)C)CC1
InChIInChI=1S/C25H40O4/c1-8-27-23(26)21-10-9-17-25(7)22(28-24(5,6)29-25)16-12-19(4)11-13-20(14-15-21)18(2)3/h10-11,13,18,22H,8-9,12,14-17H2,1-7H3/b19-11+,20-13-,21-10-/t22-,25-/m0/s1
InChIKeyPUPWAJDOEHBTQU-PYEIXMPNSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate?
The IUPAC name of ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate (CID 177443236) is ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate.
What is the SMILES notation for ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate?
The canonical SMILES for ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate is CCOC(=O)/C1=C\CC[C@]2(C)OC(C)(C)O[C@H]2CC/C(C)=C/C=C(\C(C)C)CC1.
What is the InChIKey of ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate?
The InChIKey is PUPWAJDOEHBTQU-PYEIXMPNSA-N. The full InChI is InChI=1S/C25H40O4/c1-8-27-23(26)21-10-9-17-25(7)22(28-24(5,6)29-25)16-12-19(4)11-13-20(14-15-21)18(2)3/h10-11,13,18,22H,8-9,12,14-17H2,1-7H3/b19-11+,20-13-,21-10-/t22-,25-/m0/s1.
What are the key properties of ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate?
ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate is sourced from PubChem (CID 177443236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).