(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione

C14H22O5Si — CID 14901564

IUPAC(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCO[C@H]1C=C(O[Si](C)(C)C)C[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C14H22O5Si/c1-13-8-9(19-20(4,5)6)7-10(17-3)14(13,2)12(16)18-11(13)15/h7,10H,8H2,1-6H3/t10-,13-,14+/m0/s1
InChIKeyOELQXYUDNSEKLU-LEWSCRJBSA-N
MW298.41 g/mol
LogP2.24
Rot. Bonds3

About (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione

(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione (PubChem CID 14901564) has the molecular formula C14H22O5Si and a molecular weight of 298.41 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione
PubChem CID14901564
Molecular FormulaC14H22O5Si
Molecular Weight298.41 g/mol
Exact Mass298.12
IUPAC Name(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCO[C@H]1C=C(O[Si](C)(C)C)C[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C14H22O5Si/c1-13-8-9(19-20(4,5)6)7-10(17-3)14(13,2)12(16)18-11(13)15/h7,10H,8H2,1-6H3/t10-,13-,14+/m0/s1
InChIKeyOELQXYUDNSEKLU-LEWSCRJBSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-Methoxy-6-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 3559895
methyl (1S)-2-methoxy-1-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 14712062
methyl (1R,2S,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134889410
methyl (1R,2R,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134900767
2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-4-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
CID 134979345
2-O-ethyl 1-O-methyl 1-O'-propan-2-yl (1R,2S)-5-trimethylsilyloxycyclohex-4-ene-1,1,2-tricarboxylate
CID 134979456
methyl (3S,3aS,7aS)-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979916
methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980021
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980126
methyl (3S,3aS,7R,7aR)-7-methoxy-3-methyl-1-oxo-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980127
(3S,3aR,7R,7aR)-3-methyl-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980398
methyl (3S,3aS,7R,7aR)-3-methyl-1-oxo-5,7-bis(trimethylsilyloxy)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980399

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione (CID 14901564) is (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione is CO[C@H]1C=C(O[Si](C)(C)C)C[C@@]2(C)C(=O)OC(=O)[C@@]12C.
What is the InChIKey of (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione?
The InChIKey is OELQXYUDNSEKLU-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H22O5Si/c1-13-8-9(19-20(4,5)6)7-10(17-3)14(13,2)12(16)18-11(13)15/h7,10H,8H2,1-6H3/t10-,13-,14+/m0/s1.
What are the key properties of (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione?
(3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione has a molecular weight of 298.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-methoxy-3a,7a-dimethyl-6-trimethylsilyloxy-4,7-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 14901564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).