(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one

C12H18O5 — CID 132576834

IUPAC(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
SMILESCCC[C@H]1OCC2=C([C@@H](O)[C@@H](O)CC2=O)[C@@H]1O
InChIInChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9+,11-,12+/m0/s1
InChIKeyPQSAQAWQBGVJOF-BSJXLVFVSA-N
MW242.27 g/mol
LogP-0.46
Rot. Bonds2

About (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one

(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one (PubChem CID 132576834) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one.

Molecular Properties

Compound Name(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
PubChem CID132576834
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
SMILESCCC[C@H]1OCC2=C([C@@H](O)[C@@H](O)CC2=O)[C@@H]1O
InChIInChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9+,11-,12+/m0/s1
InChIKeyPQSAQAWQBGVJOF-BSJXLVFVSA-N
XLogP-0.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one?
The IUPAC name of (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one (CID 132576834) is (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one.
What is the SMILES notation for (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one?
The canonical SMILES for (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one is CCC[C@H]1OCC2=C([C@@H](O)[C@@H](O)CC2=O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one?
The InChIKey is PQSAQAWQBGVJOF-BSJXLVFVSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9+,11-,12+/m0/s1.
What are the key properties of (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one?
(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one has a molecular weight of 242.27 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one is sourced from PubChem (CID 132576834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).