(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

C20H38O3Si — CID 125113885

IUPAC(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CO)CC(=O)C[C@@H]12
InChIInChI=1S/C20H38O3Si/c1-18(2,3)24(7,8)23-17-9-10-20(6)14(13-21)11-15(22)12-16(20)19(17,4)5/h14,16-17,21H,9-13H2,1-8H3/t14-,16+,17+,20-/m1/s1
InChIKeyPXCSQNRHMLQISZ-HSSOGYSNSA-N
MW354.61 g/mol
LogP4.79
Rot. Bonds3

About (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 125113885) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
PubChem CID125113885
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CO)CC(=O)C[C@@H]12
InChIInChI=1S/C20H38O3Si/c1-18(2,3)24(7,8)23-17-9-10-20(6)14(13-21)11-15(22)12-16(20)19(17,4)5/h14,16-17,21H,9-13H2,1-8H3/t14-,16+,17+,20-/m1/s1
InChIKeyPXCSQNRHMLQISZ-HSSOGYSNSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (CID 125113885) is (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CO)CC(=O)C[C@@H]12.
What is the InChIKey of (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is PXCSQNRHMLQISZ-HSSOGYSNSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-18(2,3)24(7,8)23-17-9-10-20(6)14(13-21)11-15(22)12-16(20)19(17,4)5/h14,16-17,21H,9-13H2,1-8H3/t14-,16+,17+,20-/m1/s1.
What are the key properties of (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 354.61 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 125113885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).