6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C29H46O5Si — CID 11591472

IUPAC6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(C)[Si](OCC[C@@H]1[C@H]2C(=O)C=C[C@H]2C[C@H]1/C=C/CCC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C29H46O5Si/c1-19(2)35(20(3)4,21(5)6)32-16-15-25-22(17-23-13-14-26(30)28(23)25)11-9-10-12-24-18-27(31)34-29(7,8)33-24/h9,11,13-14,18-23,25,28H,10,12,15-17H2,1-8H3/b11-9+/t22-,23+,25+,28+/m1/s1
InChIKeyILALZQFHCVBYBB-HBAQACGBSA-N
MW502.77 g/mol
LogP7.11
Rot. Bonds11

About 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11591472) has the molecular formula C29H46O5Si and a molecular weight of 502.77 g/mol. Its IUPAC name is 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11591472
Molecular FormulaC29H46O5Si
Molecular Weight502.77 g/mol
Exact Mass502.31
IUPAC Name6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(C)[Si](OCC[C@@H]1[C@H]2C(=O)C=C[C@H]2C[C@H]1/C=C/CCC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C29H46O5Si/c1-19(2)35(20(3)4,21(5)6)32-16-15-25-22(17-23-13-14-26(30)28(23)25)11-9-10-12-24-18-27(31)34-29(7,8)33-24/h9,11,13-14,18-23,25,28H,10,12,15-17H2,1-8H3/b11-9+/t22-,23+,25+,28+/m1/s1
InChIKeyILALZQFHCVBYBB-HBAQACGBSA-N
XLogP7.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11591472) is 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one is CC(C)[Si](OCC[C@@H]1[C@H]2C(=O)C=C[C@H]2C[C@H]1/C=C/CCC1=CC(=O)OC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is ILALZQFHCVBYBB-HBAQACGBSA-N. The full InChI is InChI=1S/C29H46O5Si/c1-19(2)35(20(3)4,21(5)6)32-16-15-25-22(17-23-13-14-26(30)28(23)25)11-9-10-12-24-18-27(31)34-29(7,8)33-24/h9,11,13-14,18-23,25,28H,10,12,15-17H2,1-8H3/b11-9+/t22-,23+,25+,28+/m1/s1.
What are the key properties of 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 502.77 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-[(1S,2S,3aR,6aS)-6-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]but-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).