(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one

C13H18O5 — CID 6483307

IUPAC(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
SMILESC[C@H](O)CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1
InChIKeyRLGZZHKMYXHQLV-LCHGKGQCSA-N
MW254.28 g/mol
LogP0.05
Rot. Bonds2

About (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one

(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one (PubChem CID 6483307) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one.

Molecular Properties

Compound Name(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
PubChem CID6483307
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
SMILESC[C@H](O)CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1
InChIKeyRLGZZHKMYXHQLV-LCHGKGQCSA-N
XLogP0.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one?
The IUPAC name of (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one (CID 6483307) is (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one.
What is the SMILES notation for (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one?
The canonical SMILES for (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one is C[C@H](O)CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2.
What is the InChIKey of (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one?
The InChIKey is RLGZZHKMYXHQLV-LCHGKGQCSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1.
What are the key properties of (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one?
(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one has a molecular weight of 254.28 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one is sourced from PubChem (CID 6483307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).