(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C24H46O3Si2 — CID 10503186

IUPAC(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC1=O
InChIInChI=1S/C24H46O3Si2/c1-12-13-14-17-18-16-21(26-28(8,9)23(2,3)4)22(19(18)15-20(17)25)27-29(10,11)24(5,6)7/h19,21-22H,12-16H2,1-11H3/t19-,21-,22-/m0/s1
InChIKeyWUGNDRDHFZWXOV-BVSLBCMMSA-N
MW438.80 g/mol
LogP7.25
Rot. Bonds7

About (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 10503186) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID10503186
Molecular FormulaC24H46O3Si2
Molecular Weight438.80 g/mol
Exact Mass438.30
IUPAC Name(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC1=O
InChIInChI=1S/C24H46O3Si2/c1-12-13-14-17-18-16-21(26-28(8,9)23(2,3)4)22(19(18)15-20(17)25)27-29(10,11)24(5,6)7/h19,21-22H,12-16H2,1-11H3/t19-,21-,22-/m0/s1
InChIKeyWUGNDRDHFZWXOV-BVSLBCMMSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 57.25
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 (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 10503186) is (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCC1=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC1=O.
What is the InChIKey of (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is WUGNDRDHFZWXOV-BVSLBCMMSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-12-13-14-17-18-16-21(26-28(8,9)23(2,3)4)22(19(18)15-20(17)25)27-29(10,11)24(5,6)7/h19,21-22H,12-16H2,1-11H3/t19-,21-,22-/m0/s1.
What are the key properties of (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 438.80 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,6aS)-3-butyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 10503186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).