(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one

C12H14O5 — CID 122380353

IUPAC(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
SMILESCC[C@H](O)[C@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C12H14O5/c1-2-8(14)10-4-6-3-7(13)5-9(15)11(6)12(16)17-10/h3,5,8,10,13-15H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyPQXNDMCJKYKTCM-WCBMZHEXSA-N
MW238.24 g/mol
LogP0.95
Rot. Bonds2

About (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one

(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one (PubChem CID 122380353) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
PubChem CID122380353
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
SMILESCC[C@H](O)[C@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C12H14O5/c1-2-8(14)10-4-6-3-7(13)5-9(15)11(6)12(16)17-10/h3,5,8,10,13-15H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyPQXNDMCJKYKTCM-WCBMZHEXSA-N
XLogP0.95
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one (CID 122380353) is (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one is CC[C@H](O)[C@H]1Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PQXNDMCJKYKTCM-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-8(14)10-4-6-3-7(13)5-9(15)11(6)12(16)17-10/h3,5,8,10,13-15H,2,4H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one?
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one has a molecular weight of 238.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122380353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).