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

C25H26O6 — CID 162968395

IUPAC(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-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(CC(=O)C(C)C)ccc(O)c4c(=O)c3c2[C@H]1O
InChIInChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,12,15,22,26,28H,1,9-10H2,2-5H3/t15-,22+/m1/s1
InChIKeyYYWJPHKWQNAJGS-QRQCRPRQSA-N
MW422.48 g/mol
LogP4.35
Rot. Bonds4

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

(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 162968395) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID162968395
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-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(CC(=O)C(C)C)ccc(O)c4c(=O)c3c2[C@H]1O
InChIInChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,12,15,22,26,28H,1,9-10H2,2-5H3/t15-,22+/m1/s1
InChIKeyYYWJPHKWQNAJGS-QRQCRPRQSA-N
XLogP4.35
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 162968395) is (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-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(CC(=O)C(C)C)ccc(O)c4c(=O)c3c2[C@H]1O.
What is the InChIKey of (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is YYWJPHKWQNAJGS-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,12,15,22,26,28H,1,9-10H2,2-5H3/t15-,22+/m1/s1.
What are the key properties of (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 422.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 162968395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).