(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one

C16H18O5 — CID 91733155

IUPAC(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one
SMILESCCO[C@@H]1c2oc(=O)ccc2C2=C([C@@H]1O)C(C)(C)C=CO2
InChIInChI=1S/C16H18O5/c1-4-19-15-12(18)11-13(20-8-7-16(11,2)3)9-5-6-10(17)21-14(9)15/h5-8,12,15,18H,4H2,1-3H3/t12-,15-/m0/s1
InChIKeyJHFJFFAZZVCWLI-WFASDCNBSA-N
MW290.31 g/mol
LogP2.37
Rot. Bonds2

About (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one

(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one (PubChem CID 91733155) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one.

Molecular Properties

Compound Name(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one
PubChem CID91733155
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one
SMILESCCO[C@@H]1c2oc(=O)ccc2C2=C([C@@H]1O)C(C)(C)C=CO2
InChIInChI=1S/C16H18O5/c1-4-19-15-12(18)11-13(20-8-7-16(11,2)3)9-5-6-10(17)21-14(9)15/h5-8,12,15,18H,4H2,1-3H3/t12-,15-/m0/s1
InChIKeyJHFJFFAZZVCWLI-WFASDCNBSA-N
XLogP2.37
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydroxy-7-epi-phomopsinone A
CID 134150054
Phomopsinone D
CID 101578425
Hydroxy neovasinin
CID 139591613
8-hydroxy-4-methoxy-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
CID 163064931
Penpolonin D
CID 170989394
7,10-Bis(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-9a,10-dihydropyrano[3,2-g]chromen-8-one
CID 71588363
(r)-5-(Hydroxymethyl)-6-(1-hydroxypentyl)-4-methoxy-2h-pyran-2-one
CID 172676205
Cytospone E
CID 170988452
8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano(2,3-f)chromene-9,10-diyl bis((Z)-2-methyl-2-butenoate)
CID 5367773
4,4-Dimethyl-6-[(3-methyl-2-butenoyl)oxy]-8-oxo-6,8-dihydro-4H,5H-pyrano[2,3-f]chromen-5-yl (2E)-2-methyl-2-butenoate
CID 5367774
(9R-trans)-10-Ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-f)chromen-2(8H)-one
CID 91735358
[3-(6,10b-Dihydropyren-1-yloxy)-2-hydroxypropyl] prop-2-enoate
CID 58021553

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one?
The IUPAC name of (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one (CID 91733155) is (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one.
What is the SMILES notation for (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one?
The canonical SMILES for (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one is CCO[C@@H]1c2oc(=O)ccc2C2=C([C@@H]1O)C(C)(C)C=CO2.
What is the InChIKey of (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one?
The InChIKey is JHFJFFAZZVCWLI-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-19-15-12(18)11-13(20-8-7-16(11,2)3)9-5-6-10(17)21-14(9)15/h5-8,12,15,18H,4H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one?
(5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one has a molecular weight of 290.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-ethoxy-5-hydroxy-4,4-dimethyl-5,6-dihydropyrano[2,3-h]chromen-8-one is sourced from PubChem (CID 91733155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).