(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C25H26O5 — CID 162885344

IUPAC(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@H]1O
InChIInChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17-20(22(15)26)24(28)19-18(30-17)10-14(5)25-21(19)23(27)16(11-29-25)13(3)4/h6,8-10,16,23,26-27H,3,7,11H2,1-2,4-5H3/t16-,23-/m0/s1
InChIKeyUAGOXGIYOPSKFF-HJPURHCSSA-N
MW406.48 g/mol
LogP5.09
Rot. Bonds3

About (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 162885344) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID162885344
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@H]1O
InChIInChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17-20(22(15)26)24(28)19-18(30-17)10-14(5)25-21(19)23(27)16(11-29-25)13(3)4/h6,8-10,16,23,26-27H,3,7,11H2,1-2,4-5H3/t16-,23-/m0/s1
InChIKeyUAGOXGIYOPSKFF-HJPURHCSSA-N
XLogP5.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 162885344) is (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is C=C(C)[C@@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@H]1O.
What is the InChIKey of (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is UAGOXGIYOPSKFF-HJPURHCSSA-N. The full InChI is InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17-20(22(15)26)24(28)19-18(30-17)10-14(5)25-21(19)23(27)16(11-29-25)13(3)4/h6,8-10,16,23,26-27H,3,7,11H2,1-2,4-5H3/t16-,23-/m0/s1.
What are the key properties of (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 406.48 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 162885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).