(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one

C19H34O3Si — CID 10735779

IUPAC(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@H]3O[C@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C19H34O3Si/c1-17(2,3)23(7,8)22-14-11-18(4,5)9-12-15(20)16-13(21-16)10-19(12,14)6/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+,19-/m0/s1
InChIKeyXQTCEPRDORBCMV-XVNUXHDISA-N
MW338.56 g/mol
LogP4.56
Rot. Bonds2

About (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one

(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one (PubChem CID 10735779) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one
PubChem CID10735779
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@H]3O[C@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C19H34O3Si/c1-17(2,3)23(7,8)22-14-11-18(4,5)9-12-15(20)16-13(21-16)10-19(12,14)6/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+,19-/m0/s1
InChIKeyXQTCEPRDORBCMV-XVNUXHDISA-N
XLogP4.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one?
The IUPAC name of (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one (CID 10735779) is (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one?
The canonical SMILES for (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@H]3O[C@H]3C(=O)[C@@H]2C1.
What is the InChIKey of (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one?
The InChIKey is XQTCEPRDORBCMV-XVNUXHDISA-N. The full InChI is InChI=1S/C19H34O3Si/c1-17(2,3)23(7,8)22-14-11-18(4,5)9-12-15(20)16-13(21-16)10-19(12,14)6/h12-14,16H,9-11H2,1-8H3/t12-,13+,14-,16+,19-/m0/s1.
What are the key properties of (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one?
(1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one has a molecular weight of 338.56 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aR,6S,6aS,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4,4,6a-trimethyl-2a,3,5,6,7,7a-hexahydro-1aH-naphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 10735779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).