(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid

C17H22O7 — CID 20753324

IUPAC(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]([C@H](O)C(=O)O)O[C@]2(C)O1
InChIInChI=1S/C17H22O7/c1-16(2)23-14-13(21-9-10-7-5-4-6-8-10)12(11(18)15(19)20)22-17(14,3)24-16/h4-8,11-14,18H,9H2,1-3H3,(H,19,20)/t11-,12+,13-,14+,17+/m0/s1
InChIKeyOCWMNWBRKMDQKR-RKWLLSJHSA-N
MW338.36 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid

(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid (PubChem CID 20753324) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
PubChem CID20753324
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]([C@H](O)C(=O)O)O[C@]2(C)O1
InChIInChI=1S/C17H22O7/c1-16(2)23-14-13(21-9-10-7-5-4-6-8-10)12(11(18)15(19)20)22-17(14,3)24-16/h4-8,11-14,18H,9H2,1-3H3,(H,19,20)/t11-,12+,13-,14+,17+/m0/s1
InChIKeyOCWMNWBRKMDQKR-RKWLLSJHSA-N
XLogP1.28
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid with MolForge

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Related Compounds

(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
N-[(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 42624722
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(1R)-1-[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylprop-2-en-1-amine
CID 42624758
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
CID 11720766
(1S,5S,6S,7S,8R)-3,3-dimethyl-6-phenylmethoxy-2,4,11-trioxatricyclo[5.3.1.01,5]undecan-8-amine
CID 42624749
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid (CID 20753324) is (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid is CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]([C@H](O)C(=O)O)O[C@]2(C)O1.
What is the InChIKey of (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid?
The InChIKey is OCWMNWBRKMDQKR-RKWLLSJHSA-N. The full InChI is InChI=1S/C17H22O7/c1-16(2)23-14-13(21-9-10-7-5-4-6-8-10)12(11(18)15(19)20)22-17(14,3)24-16/h4-8,11-14,18H,9H2,1-3H3,(H,19,20)/t11-,12+,13-,14+,17+/m0/s1.
What are the key properties of (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid?
(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid has a molecular weight of 338.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 20753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).