(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one

C19H20O6 — CID 163084301

IUPAC(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one
SMILESCOc1c(O)c(CC=C(C)C)cc2c1O[C@H]1C=CC(O)=C(O)[C@@H]1C2=O
InChIInChI=1S/C19H20O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,13-14,20-21,23H,5H2,1-3H3/t13-,14-/m0/s1
InChIKeySAOPYSFGZIRXJJ-KBPBESRZSA-N
MW344.36 g/mol
LogP3.37
Rot. Bonds3

About (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one

(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one (PubChem CID 163084301) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one.

Molecular Properties

Compound Name(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one
PubChem CID163084301
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one
SMILESCOc1c(O)c(CC=C(C)C)cc2c1O[C@H]1C=CC(O)=C(O)[C@@H]1C2=O
InChIInChI=1S/C19H20O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,13-14,20-21,23H,5H2,1-3H3/t13-,14-/m0/s1
InChIKeySAOPYSFGZIRXJJ-KBPBESRZSA-N
XLogP3.37
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25227607
(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 163015493
7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one
CID 44551343
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162844838
(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
CID 170989190
7-hydroxy-2-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
CID 101450486
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 16733845
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
CID 100956084
6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione
CID 91934956
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one?
The IUPAC name of (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one (CID 163084301) is (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one.
What is the SMILES notation for (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one?
The canonical SMILES for (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one is COc1c(O)c(CC=C(C)C)cc2c1O[C@H]1C=CC(O)=C(O)[C@@H]1C2=O.
What is the InChIKey of (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one?
The InChIKey is SAOPYSFGZIRXJJ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,13-14,20-21,23H,5H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one?
(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one has a molecular weight of 344.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one is sourced from PubChem (CID 163084301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).