(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid

C16H22O7 — CID 170444436

IUPAC(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid
SMILESCC(C)(C)[C@H](OC1CC1)C(=O)OCO[C@H](C(=O)O)c1ccco1
InChIInChI=1S/C16H22O7/c1-16(2,3)13(23-10-6-7-10)15(19)22-9-21-12(14(17)18)11-5-4-8-20-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyXAQQHLUCQFGKHE-QWHCGFSZSA-N
MW326.34 g/mol
LogP2.52
Rot. Bonds8

About (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid

(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid (PubChem CID 170444436) has the molecular formula C16H22O7 and a molecular weight of 326.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid
PubChem CID170444436
Molecular FormulaC16H22O7
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid
SMILESCC(C)(C)[C@H](OC1CC1)C(=O)OCO[C@H](C(=O)O)c1ccco1
InChIInChI=1S/C16H22O7/c1-16(2,3)13(23-10-6-7-10)15(19)22-9-21-12(14(17)18)11-5-4-8-20-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyXAQQHLUCQFGKHE-QWHCGFSZSA-N
XLogP2.52
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
(2S)-2-cyclopropyloxy-2-phenylacetic acid
CID 167014814
methyl 2-(furan-2-yl)-2-methoxyacetate
CID 173192079
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 55292739
2-cyclopropyl-2-(furan-2-yl)propanoic acid
CID 83828151
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylic acid
CID 114451272
ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
CID 45257437
2-(furan-2-yl)propanedioic acid
CID 19790856
2-cyclopropyl-2-ethoxy-1-(furan-2-yl)ethanamine
CID 116723060
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
2-[1-(furan-2-yl)ethylamino]-2-methylpropanoic acid
CID 82238331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid (CID 170444436) is (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid is CC(C)(C)[C@H](OC1CC1)C(=O)OCO[C@H](C(=O)O)c1ccco1.
What is the InChIKey of (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid?
The InChIKey is XAQQHLUCQFGKHE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22O7/c1-16(2,3)13(23-10-6-7-10)15(19)22-9-21-12(14(17)18)11-5-4-8-20-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid?
(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid has a molecular weight of 326.34 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid is sourced from PubChem (CID 170444436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).