(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid

C24H28O7 — CID 11590003

IUPAC(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C24H28O7/c1-24(2)30-22-21(28-14-15-7-5-4-6-8-15)20(29-23(22)31-24)18(13-19(25)26)16-9-11-17(27-3)12-10-16/h4-12,18,20-23H,13-14H2,1-3H3,(H,25,26)/t18-,20-,21+,22-,23-/m1/s1
InChIKeyYKZJFKSWQKLCOH-DODNOZFWSA-N
MW428.48 g/mol
LogP3.72
Rot. Bonds8

About (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid

(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 11590003) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID11590003
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C24H28O7/c1-24(2)30-22-21(28-14-15-7-5-4-6-8-15)20(29-23(22)31-24)18(13-19(25)26)16-9-11-17(27-3)12-10-16/h4-12,18,20-23H,13-14H2,1-3H3,(H,25,26)/t18-,20-,21+,22-,23-/m1/s1
InChIKeyYKZJFKSWQKLCOH-DODNOZFWSA-N
XLogP3.72
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

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CID 10992991
methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
CID 23625550
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CID 156010662
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid (CID 11590003) is (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](CC(=O)O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is YKZJFKSWQKLCOH-DODNOZFWSA-N. The full InChI is InChI=1S/C24H28O7/c1-24(2)30-22-21(28-14-15-7-5-4-6-8-15)20(29-23(22)31-24)18(13-19(25)26)16-9-11-17(27-3)12-10-16/h4-12,18,20-23H,13-14H2,1-3H3,(H,25,26)/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid?
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 428.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 11590003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).