(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C20H38O3Si2 — CID 10091330

IUPAC(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)C=C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h11-12,14,16-18H,13H2,1-10H3/t14-,16-,17+,18-/m1/s1
InChIKeyKMCJJBVWIFRXIE-NRSFXHEJSA-N
MW382.69 g/mol
LogP5.54
Rot. Bonds4

About (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 10091330) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID10091330
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Name(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)C=C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h11-12,14,16-18H,13H2,1-10H3/t14-,16-,17+,18-/m1/s1
InChIKeyKMCJJBVWIFRXIE-NRSFXHEJSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.54
H-Bond Donors ≤ 50
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 (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 10091330) is (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)C=C[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is KMCJJBVWIFRXIE-NRSFXHEJSA-N. The full InChI is InChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h11-12,14,16-18H,13H2,1-10H3/t14-,16-,17+,18-/m1/s1.
What are the key properties of (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 382.69 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 10091330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).