ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate

C15H26O4 — CID 11673436

IUPACethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H]2OC(C)(C)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H26O4/c1-5-17-13(16)9-11-7-6-8-12-14(11)10(2)18-15(3,4)19-12/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m0/s1
InChIKeyFELTTZDRVRMJGN-KZVDOYCCSA-N
MW270.37 g/mol
LogP2.90
Rot. Bonds3

About ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate

ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate (PubChem CID 11673436) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate
PubChem CID11673436
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@@H]2OC(C)(C)O[C@@H](C)[C@H]12
InChIInChI=1S/C15H26O4/c1-5-17-13(16)9-11-7-6-8-12-14(11)10(2)18-15(3,4)19-12/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m0/s1
InChIKeyFELTTZDRVRMJGN-KZVDOYCCSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate?
The IUPAC name of ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate (CID 11673436) is ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate is CCOC(=O)C[C@H]1CCC[C@@H]2OC(C)(C)O[C@@H](C)[C@H]12.
What is the InChIKey of ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate?
The InChIKey is FELTTZDRVRMJGN-KZVDOYCCSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-17-13(16)9-11-7-6-8-12-14(11)10(2)18-15(3,4)19-12/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m0/s1.
What are the key properties of ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate?
ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate has a molecular weight of 270.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate is sourced from PubChem (CID 11673436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).