(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C25H28O7 — CID 132552685

IUPAC(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C25H28O7/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(26)7-6-13(24(18)32-16)9-17(27)25(4,5)30/h6-8,14,17,21,26-28,30H,1,9-10H2,2-5H3/t14-,17-,21-/m1/s1
InChIKeySLCCOTGLZNLRJS-SOIKWTOOSA-N
MW440.49 g/mol
LogP3.25
Rot. Bonds4

About (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 132552685) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID132552685
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C25H28O7/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(26)7-6-13(24(18)32-16)9-17(27)25(4,5)30/h6-8,14,17,21,26-28,30H,1,9-10H2,2-5H3/t14-,17-,21-/m1/s1
InChIKeySLCCOTGLZNLRJS-SOIKWTOOSA-N
XLogP3.25
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 132552685) is (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-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)cc3oc4c(C[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.
What is the InChIKey of (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is SLCCOTGLZNLRJS-SOIKWTOOSA-N. The full InChI is InChI=1S/C25H28O7/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(26)7-6-13(24(18)32-16)9-17(27)25(4,5)30/h6-8,14,17,21,26-28,30H,1,9-10H2,2-5H3/t14-,17-,21-/m1/s1.
What are the key properties of (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 440.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 132552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).