ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C15H24O4 — CID 143892803

IUPACethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1(C)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-5-15(6-2)18-11-9-8-10-14(4,12(11)19-15)13(16)17-7-3/h8,10-12H,5-7,9H2,1-4H3/t11-,12-,14?/m0/s1
InChIKeyYVGVRLWGNGMGSD-VHBIQUBJSA-N
MW268.35 g/mol
LogP2.82
Rot. Bonds4

About ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 143892803) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID143892803
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1(C)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-5-15(6-2)18-11-9-8-10-14(4,12(11)19-15)13(16)17-7-3/h8,10-12H,5-7,9H2,1-4H3/t11-,12-,14?/m0/s1
InChIKeyYVGVRLWGNGMGSD-VHBIQUBJSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 170721017
ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 175983312
(6-Allyl-1,4-dioxaspiro[4.5]dec-8-en-6-yl)acetic acid
CID 381492
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
3a,7a-Dimethyl-1-oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-yl acetate
CID 572901
Ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-8-en-6-yl)acetate
CID 11447817
methyl (6R)-6-methyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11701289
2-[(4S,5R)-5-[(Z,5R)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 60124804
2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]acetic acid
CID 60124911
2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 68373433
ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952286
ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 70952287

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 143892803) is ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1(C)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is YVGVRLWGNGMGSD-VHBIQUBJSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-15(6-2)18-11-9-8-10-14(4,12(11)19-15)13(16)17-7-3/h8,10-12H,5-7,9H2,1-4H3/t11-,12-,14?/m0/s1.
What are the key properties of ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 143892803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).