(1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C40H48O10 — CID 122398120

IUPAC(1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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)OCc5c(/C=C/[C@@H](O)[C@@H](O)CCC)cccc5OC)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1
InChIKeyBNTXWMVHNUEIIH-NAIJDBKJSA-N
MW688.81 g/mol
LogP6.02
Rot. Bonds13

About (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 122398120) has the molecular formula C40H48O10 and a molecular weight of 688.81 g/mol. Its IUPAC name is (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 CID122398120
Molecular FormulaC40H48O10
Molecular Weight688.81 g/mol
Exact Mass688.32
IUPAC Name(1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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)OCc5c(/C=C/[C@@H](O)[C@@H](O)CCC)cccc5OC)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1
InChIKeyBNTXWMVHNUEIIH-NAIJDBKJSA-N
XLogP6.02
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 122398120) is (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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)OCc5c(/C=C/[C@@H](O)[C@@H](O)CCC)cccc5OC)ccc(O)c4c(=O)c3c2[C@@H]1O.
What is the InChIKey of (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 BNTXWMVHNUEIIH-NAIJDBKJSA-N. The full InChI is InChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1.
What are the key properties of (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 688.81 g/mol, XLogP of 6.02, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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 122398120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).