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

C20H37IO3Si2 — CID 11272153

IUPAC(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2=C(I)C(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37IO3Si2/c1-19(2,3)25(7,8)23-15-12-13-11-14(22)17(21)16(13)18(15)24-26(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3/t13-,15+,18-/m0/s1
InChIKeyNPAUMRHBZDRPEL-JOQOYGCGSA-N
MW508.59 g/mol
LogP6.45
Rot. Bonds4

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

(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 11272153) has the molecular formula C20H37IO3Si2 and a molecular weight of 508.59 g/mol. Its IUPAC name is (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID11272153
Molecular FormulaC20H37IO3Si2
Molecular Weight508.59 g/mol
Exact Mass508.13
IUPAC Name(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2=C(I)C(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37IO3Si2/c1-19(2,3)25(7,8)23-15-12-13-11-14(22)17(21)16(13)18(15)24-26(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3/t13-,15+,18-/m0/s1
InChIKeyNPAUMRHBZDRPEL-JOQOYGCGSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 11272153) is (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C2=C(I)C(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is NPAUMRHBZDRPEL-JOQOYGCGSA-N. The full InChI is InChI=1S/C20H37IO3Si2/c1-19(2,3)25(7,8)23-15-12-13-11-14(22)17(21)16(13)18(15)24-26(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3/t13-,15+,18-/m0/s1.
What are the key properties of (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 508.59 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11272153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).