7-Methoxyrosmanol

C21H28O5 — CID 23243692

IUPAC(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O
InChIInChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1
InChIKeyXNPVHIQPSAZTLC-NYUBLWNDSA-N
MW360.40 g/mol
LogP3.90
Rot. Bonds2

About 7-Methoxyrosmanol

7-Methoxyrosmanol (PubChem CID 23243692) has the molecular formula C21H28O5 and a molecular weight of 360.40 g/mol. Its IUPAC name is (1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.

Molecular Properties

Compound Name7-Methoxyrosmanol
PubChem CID23243692
Molecular FormulaC21H28O5
Molecular Weight360.40 g/mol
Exact Mass360.19
IUPAC Name(1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O
InChIInChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1
InChIKeyXNPVHIQPSAZTLC-NYUBLWNDSA-N
XLogP3.90
TPSA76.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity587

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.90
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

Carnosol
CID 442009
Carnosic Acid
CID 65126
12-Methoxycarnosic Acid
CID 9974918
CID 455264
CID 455264
Methyl Carnosate
CID 11336941
Galdosol
CID 13966127
methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 56776222
Isorosmanol
CID 13820511
Epirosmanol
CID 9884612
RoseOx
CID 455260
Rosmanol-9-ethylethe
CID 500133
Rosmanol
CID 13966122

Frequently Asked Questions

What is the IUPAC name of 7-Methoxyrosmanol?
The IUPAC name of 7-Methoxyrosmanol (CID 23243692) is (1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.
What is the SMILES notation for 7-Methoxyrosmanol?
The canonical SMILES for 7-Methoxyrosmanol is CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O.
What is the InChIKey of 7-Methoxyrosmanol?
The InChIKey is XNPVHIQPSAZTLC-NYUBLWNDSA-N. The full InChI is InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1.
What are the key properties of 7-Methoxyrosmanol?
7-Methoxyrosmanol has a molecular weight of 360.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-Methoxyrosmanol is sourced from PubChem (CID 23243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).