(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one

C16H16O6 — CID 162881070

IUPAC(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
SMILESCOc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)COC3=O
InChIInChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3/t16-/m1/s1
InChIKeySOTIRKODYDVBCJ-MRXNPFEDSA-N
MW304.30 g/mol
LogP1.72
Rot. Bonds1

About (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one

(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one (PubChem CID 162881070) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one.

Molecular Properties

Compound Name(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
PubChem CID162881070
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
SMILESCOc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)COC3=O
InChIInChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3/t16-/m1/s1
InChIKeySOTIRKODYDVBCJ-MRXNPFEDSA-N
XLogP1.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one with MolForge

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Related Compounds

(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
2,4-dihydroxy-6-methoxy-13-methyl-12,14-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7,9-pentaen-15-one
CID 10108140
(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 162935401
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
CID 14605232
3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 71719515
18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91610868
1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
CID 162959174
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
CID 162998589
(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
CID 163083761
10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
CID 163026975
5,7-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 102295970

Frequently Asked Questions

What is the IUPAC name of (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one?
The IUPAC name of (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one (CID 162881070) is (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one.
What is the SMILES notation for (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one?
The canonical SMILES for (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one is COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)COC3=O.
What is the InChIKey of (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one?
The InChIKey is SOTIRKODYDVBCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one?
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one has a molecular weight of 304.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one is sourced from PubChem (CID 162881070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).