(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C18H28O7 — CID 134918570

IUPAC(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)OC[C@@H]([C@H]2C[C@@H](O)C[C@@H](C[C@H]3C[C@H]4C[C@H](CC(=O)O4)O3)O2)O1
InChIInChI=1S/C18H28O7/c1-18(2)21-9-16(25-18)15-4-10(19)3-11(23-15)5-12-6-13-7-14(22-12)8-17(20)24-13/h10-16,19H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15+,16-/m0/s1
InChIKeyPSMLTKYJTVWXGN-UAQNWJKASA-N
MW356.42 g/mol
LogP1.30
Rot. Bonds3

About (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 134918570) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID134918570
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)OC[C@@H]([C@H]2C[C@@H](O)C[C@@H](C[C@H]3C[C@H]4C[C@H](CC(=O)O4)O3)O2)O1
InChIInChI=1S/C18H28O7/c1-18(2)21-9-16(25-18)15-4-10(19)3-11(23-15)5-12-6-13-7-14(22-12)8-17(20)24-13/h10-16,19H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15+,16-/m0/s1
InChIKeyPSMLTKYJTVWXGN-UAQNWJKASA-N
XLogP1.30
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-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

(1R,5S,7R)-7-[(2R,4R)-2,4-Dihydroxyundecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 165365475
Sucrose acetate acetate
CID 129720080
2-[(2R,4R,6R)-6-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-4-hydroxyoxan-2-yl]acetic acid
CID 134872437
5-[5-[5-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 145872408
5-[5-[3-Hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 154812467
Methyl 3-(hexopyranosyloxy)-5-{[3-(hexopyranosyloxy)-5-{[5-(hexopyranosyloxy)-3-hydroxydecanoyl]oxy}decanoyl]oxy}decanoate
CID 154812468
5-[5-[3-Hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 154812605
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(hydroxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 57331787
1-(4'-hydroxy-5-oxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 57626511
4'-hydroxy-6'-(2-hydroxyheptadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 57626515
4'-hydroxy-6'-(2-hydroxypentadecyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 58078448
4'-hydroxy-6'-(2-hydroxyoctyl)spiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 66669213

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 134918570) is (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CC1(C)OC[C@@H]([C@H]2C[C@@H](O)C[C@@H](C[C@H]3C[C@H]4C[C@H](CC(=O)O4)O3)O2)O1.
What is the InChIKey of (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is PSMLTKYJTVWXGN-UAQNWJKASA-N. The full InChI is InChI=1S/C18H28O7/c1-18(2)21-9-16(25-18)15-4-10(19)3-11(23-15)5-12-6-13-7-14(22-12)8-17(20)24-13/h10-16,19H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15+,16-/m0/s1.
What are the key properties of (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 356.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[[(2S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxan-2-yl]methyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134918570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).