(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one

C18H32O3Si — CID 11484173

IUPAC(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one
SMILESCC1=C[C@H]2OCC(=O)[C@@H](C)[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H32O3Si/c1-13-8-9-18(12-21-22(6,7)17(3,4)5)14(2)15(19)11-20-16(18)10-13/h10,14,16H,8-9,11-12H2,1-7H3/t14-,16-,18+/m1/s1
InChIKeyUHRVJZFLSYDVEI-KYJSFNMBSA-N
MW324.54 g/mol
LogP4.34
Rot. Bonds3

About (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one

(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one (PubChem CID 11484173) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one.

Molecular Properties

Compound Name(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one
PubChem CID11484173
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one
SMILESCC1=C[C@H]2OCC(=O)[C@@H](C)[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H32O3Si/c1-13-8-9-18(12-21-22(6,7)17(3,4)5)14(2)15(19)11-20-16(18)10-13/h10,14,16H,8-9,11-12H2,1-7H3/t14-,16-,18+/m1/s1
InChIKeyUHRVJZFLSYDVEI-KYJSFNMBSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one?
The IUPAC name of (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one (CID 11484173) is (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one.
What is the SMILES notation for (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one?
The canonical SMILES for (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one is CC1=C[C@H]2OCC(=O)[C@@H](C)[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one?
The InChIKey is UHRVJZFLSYDVEI-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-13-8-9-18(12-21-22(6,7)17(3,4)5)14(2)15(19)11-20-16(18)10-13/h10,14,16H,8-9,11-12H2,1-7H3/t14-,16-,18+/m1/s1.
What are the key properties of (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one?
(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one is sourced from PubChem (CID 11484173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).