(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one

C21H22O5 — CID 132850854

IUPAC(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESCO[C@@H]1Oc2ccc(CC=C(C)C)c(O)c2C(=O)c2c(O)cc(C)cc21
InChIInChI=1S/C21H22O5/c1-11(2)5-6-13-7-8-16-18(19(13)23)20(24)17-14(21(25-4)26-16)9-12(3)10-15(17)22/h5,7-10,21-23H,6H2,1-4H3/t21-/m1/s1
InChIKeyUBSZCWHAQQNZNG-OAQYLSRUSA-N
MW354.40 g/mol
LogP4.18
Rot. Bonds3

About (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one

(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 132850854) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID132850854
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
SMILESCO[C@@H]1Oc2ccc(CC=C(C)C)c(O)c2C(=O)c2c(O)cc(C)cc21
InChIInChI=1S/C21H22O5/c1-11(2)5-6-13-7-8-16-18(19(13)23)20(24)17-14(21(25-4)26-16)9-12(3)10-15(17)22/h5,7-10,21-23H,6H2,1-4H3/t21-/m1/s1
InChIKeyUBSZCWHAQQNZNG-OAQYLSRUSA-N
XLogP4.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one with MolForge

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Related Compounds

(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 132989105
10-[2-(3,7-dimethylocta-2,6-dienoxy)-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163008567
10-[4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 74323877
(10S)-10-[(9S)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163025924
2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde
CID 24854386
5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione
CID 66849906
(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
CID 162887105
(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 162869427
(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25157563
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851
[6-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 73316175
[(2S,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 102318942

Frequently Asked Questions

What is the IUPAC name of (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one (CID 132850854) is (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one is CO[C@@H]1Oc2ccc(CC=C(C)C)c(O)c2C(=O)c2c(O)cc(C)cc21.
What is the InChIKey of (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is UBSZCWHAQQNZNG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22O5/c1-11(2)5-6-13-7-8-16-18(19(13)23)20(24)17-14(21(25-4)26-16)9-12(3)10-15(17)22/h5,7-10,21-23H,6H2,1-4H3/t21-/m1/s1.
What are the key properties of (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one?
(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 354.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 132850854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).