(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

C17H31ClO5Si — CID 10959827

IUPAC(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCOCOCCCC[C@@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O
InChIInChI=1S/C17H31ClO5Si/c1-20-13-21-12-8-7-11-17(18)15(19)16(23-24(2,3)4)10-6-5-9-14(16)22-17/h14H,5-13H2,1-4H3/t14-,16-,17-/m1/s1
InChIKeyGIYFMNBHMBVGDZ-DJIMGWMZSA-N
MW378.97 g/mol
LogP3.84
Rot. Bonds9

About (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 10959827) has the molecular formula C17H31ClO5Si and a molecular weight of 378.97 g/mol. Its IUPAC name is (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
PubChem CID10959827
Molecular FormulaC17H31ClO5Si
Molecular Weight378.97 g/mol
Exact Mass378.16
IUPAC Name(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCOCOCCCC[C@@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O
InChIInChI=1S/C17H31ClO5Si/c1-20-13-21-12-8-7-11-17(18)15(19)16(23-24(2,3)4)10-6-5-9-14(16)22-17/h14H,5-13H2,1-4H3/t14-,16-,17-/m1/s1
InChIKeyGIYFMNBHMBVGDZ-DJIMGWMZSA-N
XLogP3.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The IUPAC name of (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (CID 10959827) is (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The canonical SMILES for (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is COCOCCCC[C@@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O.
What is the InChIKey of (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The InChIKey is GIYFMNBHMBVGDZ-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H31ClO5Si/c1-20-13-21-12-8-7-11-17(18)15(19)16(23-24(2,3)4)10-6-5-9-14(16)22-17/h14H,5-13H2,1-4H3/t14-,16-,17-/m1/s1.
What are the key properties of (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 378.97 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 10959827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).