(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one

C20H36O3Si — CID 162786843

IUPAC(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
SMILESCC1(C)[C@H]2CC(=O)C=C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C20H36O3Si/c1-18(2,3)24(6,7)23-12-8-10-20-11-9-15(21)13-16(20)19(4,5)17(22)14-20/h9,11,16-17,22H,8,10,12-14H2,1-7H3/t16-,17+,20+/m1/s1
InChIKeyNYLBRCXOMQKDPT-UWVAXJGDSA-N
MW352.59 g/mol
LogP4.71
Rot. Bonds5

About (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one

(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one (PubChem CID 162786843) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one.

Molecular Properties

Compound Name(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
PubChem CID162786843
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
SMILESCC1(C)[C@H]2CC(=O)C=C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C20H36O3Si/c1-18(2,3)24(6,7)23-12-8-10-20-11-9-15(21)13-16(20)19(4,5)17(22)14-20/h9,11,16-17,22H,8,10,12-14H2,1-7H3/t16-,17+,20+/m1/s1
InChIKeyNYLBRCXOMQKDPT-UWVAXJGDSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The IUPAC name of (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one (CID 162786843) is (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one.
What is the SMILES notation for (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The canonical SMILES for (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one is CC1(C)[C@H]2CC(=O)C=C[C@@]2(CCCO[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The InChIKey is NYLBRCXOMQKDPT-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-18(2,3)24(6,7)23-12-8-10-20-11-9-15(21)13-16(20)19(4,5)17(22)14-20/h9,11,16-17,22H,8,10,12-14H2,1-7H3/t16-,17+,20+/m1/s1.
What are the key properties of (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
(2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one has a molecular weight of 352.59 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one is sourced from PubChem (CID 162786843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).