(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione

C16H20O6 — CID 156581559

IUPAC(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione
SMILESC[C@H](O)C[C@@H]1CCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9(17)5-12-3-2-4-13(19)16-10(7-15(21)22-12)6-11(18)8-14(16)20/h6,8-9,12,17-18,20H,2-5,7H2,1H3/t9-,12-/m0/s1
InChIKeyBDIMOFXUGOWADY-CABZTGNLSA-N
MW308.33 g/mol
LogP1.69
Rot. Bonds2

About (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione

(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione (PubChem CID 156581559) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione.

Molecular Properties

Compound Name(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione
PubChem CID156581559
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione
SMILESC[C@H](O)C[C@@H]1CCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9(17)5-12-3-2-4-13(19)16-10(7-15(21)22-12)6-11(18)8-14(16)20/h6,8-9,12,17-18,20H,2-5,7H2,1H3/t9-,12-/m0/s1
InChIKeyBDIMOFXUGOWADY-CABZTGNLSA-N
XLogP1.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione?
The IUPAC name of (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione (CID 156581559) is (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione.
What is the SMILES notation for (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione?
The canonical SMILES for (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione is C[C@H](O)C[C@@H]1CCCC(=O)c2c(O)cc(O)cc2CC(=O)O1.
What is the InChIKey of (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione?
The InChIKey is BDIMOFXUGOWADY-CABZTGNLSA-N. The full InChI is InChI=1S/C16H20O6/c1-9(17)5-12-3-2-4-13(19)16-10(7-15(21)22-12)6-11(18)8-14(16)20/h6,8-9,12,17-18,20H,2-5,7H2,1H3/t9-,12-/m0/s1.
What are the key properties of (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione?
(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione has a molecular weight of 308.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione is sourced from PubChem (CID 156581559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).