(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid

C21H28O7 — CID 135550712

IUPAC(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid
SMILESCC(CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C)OC(=O)c1ccccc1
InChIInChI=1S/C21H28O7/c1-12(25-19(24)14-8-6-5-7-9-14)10-11-15(18(22)23)16-13(2)17-20(26-16)28-21(3,4)27-17/h5-9,12-13,15-17,20H,10-11H2,1-4H3,(H,22,23)/t12?,13-,15+,16-,17-,20-/m1/s1
InChIKeyYAPPLNDYVMDENU-XUBQXDLHSA-N
MW392.45 g/mol
LogP3.23
Rot. Bonds7

About (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid

(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid (PubChem CID 135550712) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid
PubChem CID135550712
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid
SMILESCC(CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C)OC(=O)c1ccccc1
InChIInChI=1S/C21H28O7/c1-12(25-19(24)14-8-6-5-7-9-14)10-11-15(18(22)23)16-13(2)17-20(26-16)28-21(3,4)27-17/h5-9,12-13,15-17,20H,10-11H2,1-4H3,(H,22,23)/t12?,13-,15+,16-,17-,20-/m1/s1
InChIKeyYAPPLNDYVMDENU-XUBQXDLHSA-N
XLogP3.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid?
The IUPAC name of (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid (CID 135550712) is (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid is CC(CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C)OC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid?
The InChIKey is YAPPLNDYVMDENU-XUBQXDLHSA-N. The full InChI is InChI=1S/C21H28O7/c1-12(25-19(24)14-8-6-5-7-9-14)10-11-15(18(22)23)16-13(2)17-20(26-16)28-21(3,4)27-17/h5-9,12-13,15-17,20H,10-11H2,1-4H3,(H,22,23)/t12?,13-,15+,16-,17-,20-/m1/s1.
What are the key properties of (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid?
(2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzoyloxyhexanoic acid is sourced from PubChem (CID 135550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).