1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one

C23H24O7 — CID 162859415

IUPAC1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)[C@@H](O)Cc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C23H24O7/c1-10(2)5-6-12-19-17(9-16(26)21(12)27)30-18-8-15(25)13(7-14(24)11(3)4)22(28)20(18)23(19)29/h5,8-9,14,24-28H,3,6-7H2,1-2,4H3/t14-/m0/s1
InChIKeyCIDJAUDKEZWBTC-AWEZNQCLSA-N
MW412.44 g/mol
LogP3.76
Rot. Bonds5

About 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one

1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 162859415) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID162859415
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)[C@@H](O)Cc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C23H24O7/c1-10(2)5-6-12-19-17(9-16(26)21(12)27)30-18-8-15(25)13(7-14(24)11(3)4)22(28)20(18)23(19)29/h5,8-9,14,24-28H,3,6-7H2,1-2,4H3/t14-/m0/s1
InChIKeyCIDJAUDKEZWBTC-AWEZNQCLSA-N
XLogP3.76
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 131676093
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
CID 163090353
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one (CID 162859415) is 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one is C=C(C)[C@@H](O)Cc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O.
What is the InChIKey of 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is CIDJAUDKEZWBTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24O7/c1-10(2)5-6-12-19-17(9-16(26)21(12)27)30-18-8-15(25)13(7-14(24)11(3)4)22(28)20(18)23(19)29/h5,8-9,14,24-28H,3,6-7H2,1-2,4H3/t14-/m0/s1.
What are the key properties of 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one?
1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 412.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 162859415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).