(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol

C20H40O3Si — CID 10428372

IUPAC(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C20H40O3Si/c1-17(2,3)24(8,9)23-15-11-13-20(7,22)16-18(4,5)14(21)10-12-19(15,16)6/h14-16,21-22H,10-13H2,1-9H3/t14-,15-,16-,19+,20+/m0/s1
InChIKeyFENHVRXFONFLGG-WKKSIBQESA-N
MW356.62 g/mol
LogP4.72
Rot. Bonds2

About (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol

(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol (PubChem CID 10428372) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol.

Molecular Properties

Compound Name(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol
PubChem CID10428372
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C20H40O3Si/c1-17(2,3)24(8,9)23-15-11-13-20(7,22)16-18(4,5)14(21)10-12-19(15,16)6/h14-16,21-22H,10-13H2,1-9H3/t14-,15-,16-,19+,20+/m0/s1
InChIKeyFENHVRXFONFLGG-WKKSIBQESA-N
XLogP4.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol?
The IUPAC name of (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol (CID 10428372) is (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol.
What is the SMILES notation for (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol?
The canonical SMILES for (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol is CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12.
What is the InChIKey of (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol?
The InChIKey is FENHVRXFONFLGG-WKKSIBQESA-N. The full InChI is InChI=1S/C20H40O3Si/c1-17(2,3)24(8,9)23-15-11-13-20(7,22)16-18(4,5)14(21)10-12-19(15,16)6/h14-16,21-22H,10-13H2,1-9H3/t14-,15-,16-,19+,20+/m0/s1.
What are the key properties of (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol?
(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol has a molecular weight of 356.62 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol is sourced from PubChem (CID 10428372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).