(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one

C15H18O5 — CID 162913858

IUPAC(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one
SMILESC[C@H]1OC(=O)Cc2c3c(c(O)c(O)c21)OC(C)(C)CC3
InChIInChI=1S/C15H18O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h7,17-18H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyKJPBBHSWGGVSHR-SSDOTTSWSA-N
MW278.30 g/mol
LogP2.36
Rot. Bonds

About (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one

(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one (PubChem CID 162913858) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one.

Molecular Properties

Compound Name(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one
PubChem CID162913858
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one
SMILESC[C@H]1OC(=O)Cc2c3c(c(O)c(O)c21)OC(C)(C)CC3
InChIInChI=1S/C15H18O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h7,17-18H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyKJPBBHSWGGVSHR-SSDOTTSWSA-N
XLogP2.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-4,5-dihydroxy-3,7,7-trimethyl-8,9-dihydro-3H-furo[3,4-f]chromen-1-one
CID 162983137
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
1-(7,8-dihydroxy-2,2-dimethyl-5-prop-2-enyl-3,4-dihydrochromen-6-yl)ethanone
CID 24882034
2,2,5,7-tetramethyl-8-prop-2-enyl-3,4-dihydrochromen-6-ol
CID 19877385
trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate
CID 164687688
1-(5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)-2-methoxyethanone
CID 134121286
5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol
CID 66861219
(4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 42608003
(4R)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 163071345
5-(2-hydroxyethyl)-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 11622944
4-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-3-one
CID 20697552
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate
CID 851414

Frequently Asked Questions

What is the IUPAC name of (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one?
The IUPAC name of (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one (CID 162913858) is (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one.
What is the SMILES notation for (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one?
The canonical SMILES for (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one is C[C@H]1OC(=O)Cc2c3c(c(O)c(O)c21)OC(C)(C)CC3.
What is the InChIKey of (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one?
The InChIKey is KJPBBHSWGGVSHR-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h7,17-18H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one?
(4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one has a molecular weight of 278.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,6-dihydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one is sourced from PubChem (CID 162913858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).