(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one

C12H14O4 — CID 156582519

IUPAC(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one
SMILESC/C=C/c1cc(=O)c2c(o1)C[C@@H](O)C[C@H]2O
InChIInChI=1S/C12H14O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h2-3,6-7,9,13-14H,4-5H2,1H3/b3-2+/t7-,9+/m0/s1
InChIKeyVDNSDCQYWIADNJ-CZQIOHHCSA-N
MW222.24 g/mol
LogP1.01
Rot. Bonds1

About (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one

(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 156582519) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one
PubChem CID156582519
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one
SMILESC/C=C/c1cc(=O)c2c(o1)C[C@@H](O)C[C@H]2O
InChIInChI=1S/C12H14O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h2-3,6-7,9,13-14H,4-5H2,1H3/b3-2+/t7-,9+/m0/s1
InChIKeyVDNSDCQYWIADNJ-CZQIOHHCSA-N
XLogP1.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one (CID 156582519) is (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one is C/C=C/c1cc(=O)c2c(o1)C[C@@H](O)C[C@H]2O.
What is the InChIKey of (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is VDNSDCQYWIADNJ-CZQIOHHCSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h2-3,6-7,9,13-14H,4-5H2,1H3/b3-2+/t7-,9+/m0/s1.
What are the key properties of (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one?
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 222.24 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 156582519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).