(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C18H28O4Si — CID 11652946

IUPAC(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2[C@@H](O[Si](C)(C)C)[C@@]3(C)C(=CCC[C@@H]3C)C[C@@]2(O)OC1=O
InChIInChI=1S/C18H28O4Si/c1-11-8-7-9-13-10-18(20)14(12(2)16(19)21-18)15(17(11,13)3)22-23(4,5)6/h9,11,15,20H,7-8,10H2,1-6H3/t11-,15+,17+,18+/m0/s1
InChIKeyIICOMTMTVIYXHQ-GJDZTLJBSA-N
MW336.50 g/mol
LogP3.53
Rot. Bonds2

About (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 11652946) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID11652946
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2[C@@H](O[Si](C)(C)C)[C@@]3(C)C(=CCC[C@@H]3C)C[C@@]2(O)OC1=O
InChIInChI=1S/C18H28O4Si/c1-11-8-7-9-13-10-18(20)14(12(2)16(19)21-18)15(17(11,13)3)22-23(4,5)6/h9,11,15,20H,7-8,10H2,1-6H3/t11-,15+,17+,18+/m0/s1
InChIKeyIICOMTMTVIYXHQ-GJDZTLJBSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 11652946) is (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2[C@@H](O[Si](C)(C)C)[C@@]3(C)C(=CCC[C@@H]3C)C[C@@]2(O)OC1=O.
What is the InChIKey of (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is IICOMTMTVIYXHQ-GJDZTLJBSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-11-8-7-9-13-10-18(20)14(12(2)16(19)21-18)15(17(11,13)3)22-23(4,5)6/h9,11,15,20H,7-8,10H2,1-6H3/t11-,15+,17+,18+/m0/s1.
What are the key properties of (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 336.50 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-4-trimethylsilyloxy-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11652946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).