(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one

C14H14O6 — CID 51693001

IUPAC(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
SMILESC[C@]12C[C@@H](O)[C@H](O)C=C1c1cc(O)cc(O)c1C(=O)O2
InChIInChI=1S/C14H14O6/c1-14-5-11(18)9(16)4-8(14)7-2-6(15)3-10(17)12(7)13(19)20-14/h2-4,9,11,15-18H,5H2,1H3/t9-,11-,14+/m1/s1
InChIKeyLRVMOUROAVXZBI-UDZFHETQSA-N
MW278.26 g/mol
LogP0.54
Rot. Bonds

About (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one

(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one (PubChem CID 51693001) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
PubChem CID51693001
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
SMILESC[C@]12C[C@@H](O)[C@H](O)C=C1c1cc(O)cc(O)c1C(=O)O2
InChIInChI=1S/C14H14O6/c1-14-5-11(18)9(16)4-8(14)7-2-6(15)3-10(17)12(7)13(19)20-14/h2-4,9,11,15-18H,5H2,1H3/t9-,11-,14+/m1/s1
InChIKeyLRVMOUROAVXZBI-UDZFHETQSA-N
XLogP0.54
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
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(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
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(2R)-5,7-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
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1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one?
The IUPAC name of (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one (CID 51693001) is (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one.
What is the SMILES notation for (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one?
The canonical SMILES for (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one is C[C@]12C[C@@H](O)[C@H](O)C=C1c1cc(O)cc(O)c1C(=O)O2.
What is the InChIKey of (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one?
The InChIKey is LRVMOUROAVXZBI-UDZFHETQSA-N. The full InChI is InChI=1S/C14H14O6/c1-14-5-11(18)9(16)4-8(14)7-2-6(15)3-10(17)12(7)13(19)20-14/h2-4,9,11,15-18H,5H2,1H3/t9-,11-,14+/m1/s1.
What are the key properties of (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one?
(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one has a molecular weight of 278.26 g/mol, XLogP of 0.54, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one is sourced from PubChem (CID 51693001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).