5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione

C33H32O7 — CID 73194135

IUPAC5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione
SMILESCc1c(O)c2c(c3c1OC1(O)C(C(=O)C(C)(C)C(=O)C1(C)C)C3c1ccccc1)OC(c1ccccc1)CC2=O
InChIInChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3
InChIKeyVAJKIKOYPOZJCO-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.44
Rot. Bonds2

About 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione

5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione (PubChem CID 73194135) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione.

Molecular Properties

Compound Name5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione
PubChem CID73194135
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione
SMILESCc1c(O)c2c(c3c1OC1(O)C(C(=O)C(C)(C)C(=O)C1(C)C)C3c1ccccc1)OC(c1ccccc1)CC2=O
InChIInChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3
InChIKeyVAJKIKOYPOZJCO-UHFFFAOYSA-N
XLogP5.44
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione?
The IUPAC name of 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione (CID 73194135) is 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione.
What is the SMILES notation for 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione?
The canonical SMILES for 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione is Cc1c(O)c2c(c3c1OC1(O)C(C(=O)C(C)(C)C(=O)C1(C)C)C3c1ccccc1)OC(c1ccccc1)CC2=O.
What is the InChIKey of 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione?
The InChIKey is VAJKIKOYPOZJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3.
What are the key properties of 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione?
5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione has a molecular weight of 540.61 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione is sourced from PubChem (CID 73194135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).