(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid

C18H34O4Si — CID 10641082

IUPAC(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
SMILESCC(O)[C@@H]1CC[C@@H]2[C@H]1[C@@H](C(=O)O)C[C@@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-11(19)12-8-9-14-15(12)13(16(20)21)10-18(14,5)22-23(6,7)17(2,3)4/h11-15,19H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13-,14+,15+,18+/m0/s1
InChIKeyHXVXLQCBHHGXMY-LLHCDRKFSA-N
MW342.55 g/mol
LogP3.89
Rot. Bonds4

About (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid

(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid (PubChem CID 10641082) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
PubChem CID10641082
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
SMILESCC(O)[C@@H]1CC[C@@H]2[C@H]1[C@@H](C(=O)O)C[C@@]2(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-11(19)12-8-9-14-15(12)13(16(20)21)10-18(14,5)22-23(6,7)17(2,3)4/h11-15,19H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13-,14+,15+,18+/m0/s1
InChIKeyHXVXLQCBHHGXMY-LLHCDRKFSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid with MolForge

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Related Compounds

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CID 101080937
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The IUPAC name of (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid (CID 10641082) is (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid.
What is the SMILES notation for (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The canonical SMILES for (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid is CC(O)[C@@H]1CC[C@@H]2[C@H]1[C@@H](C(=O)O)C[C@@]2(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
The InChIKey is HXVXLQCBHHGXMY-LLHCDRKFSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-11(19)12-8-9-14-15(12)13(16(20)21)10-18(14,5)22-23(6,7)17(2,3)4/h11-15,19H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13-,14+,15+,18+/m0/s1.
What are the key properties of (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid?
(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid has a molecular weight of 342.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid is sourced from PubChem (CID 10641082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).