4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid

C20H28O7 — CID 10385112

IUPAC4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid
SMILESC[C@@H]1O[C@@H](OC2CCCc3ccc(CCCC(=O)O)cc32)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28O7/c1-11-17(23)18(24)19(25)20(26-11)27-15-6-3-5-13-9-8-12(10-14(13)15)4-2-7-16(21)22/h8-11,15,17-20,23-25H,2-7H2,1H3,(H,21,22)/t11-,15?,17+,18+,19-,20-/m0/s1
InChIKeyRXFUNNYFXJBNGN-MRIFFEJISA-N
MW380.44 g/mol
LogP1.32
Rot. Bonds6

About 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid

4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid (PubChem CID 10385112) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid
PubChem CID10385112
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid
SMILESC[C@@H]1O[C@@H](OC2CCCc3ccc(CCCC(=O)O)cc32)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28O7/c1-11-17(23)18(24)19(25)20(26-11)27-15-6-3-5-13-9-8-12(10-14(13)15)4-2-7-16(21)22/h8-11,15,17-20,23-25H,2-7H2,1H3,(H,21,22)/t11-,15?,17+,18+,19-,20-/m0/s1
InChIKeyRXFUNNYFXJBNGN-MRIFFEJISA-N
XLogP1.32
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid (CID 10385112) is 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid is C[C@@H]1O[C@@H](OC2CCCc3ccc(CCCC(=O)O)cc32)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid?
The InChIKey is RXFUNNYFXJBNGN-MRIFFEJISA-N. The full InChI is InChI=1S/C20H28O7/c1-11-17(23)18(24)19(25)20(26-11)27-15-6-3-5-13-9-8-12(10-14(13)15)4-2-7-16(21)22/h8-11,15,17-20,23-25H,2-7H2,1H3,(H,21,22)/t11-,15?,17+,18+,19-,20-/m0/s1.
What are the key properties of 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid?
4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid has a molecular weight of 380.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-2-yl]butanoic acid is sourced from PubChem (CID 10385112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).