(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C18H32O4Si — CID 71489709

IUPAC(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C18H32O4Si/c1-5-9-14(22-23(6-2,7-3)8-4)10-15-11-16-12-17(20-15)13-18(19)21-16/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17+/m0/s1
InChIKeyQWJWGNDPWVXKHO-LUKYLMHMSA-N
MW340.54 g/mol
LogP4.21
Rot. Bonds9

About (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 71489709) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID71489709
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C18H32O4Si/c1-5-9-14(22-23(6-2,7-3)8-4)10-15-11-16-12-17(20-15)13-18(19)21-16/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17+/m0/s1
InChIKeyQWJWGNDPWVXKHO-LUKYLMHMSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2R,4S,6S)-6-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11783612
methyl 2-[(4R,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11143542
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis(triethylsilyloxy)-2-[(1S)-1-triethylsilyloxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 11664603
methyl 2-[(2R,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862397
2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 71681606
[(1E,3R)-1-iodohexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-but-3-enyloxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 71681607
(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
CID 71681767
methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis(triethylsilyloxy)-2-[(1S)-1-triethylsilyloxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 177505918

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 71489709) is (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is C=CC[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)O[Si](CC)(CC)CC.
What is the InChIKey of (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is QWJWGNDPWVXKHO-LUKYLMHMSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-5-9-14(22-23(6-2,7-3)8-4)10-15-11-16-12-17(20-15)13-18(19)21-16/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 340.54 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-7-[(2S)-2-triethylsilyloxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 71489709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).