(8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde

C26H32O5 — CID 162871738

About (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde

(8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde (PubChem CID 162871738) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde.

Molecular Properties

• Compound Name: (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
• PubChem CID: 162871738
• Molecular Formula: C26H32O5
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
• SMILES: COc1c(O)c(C=O)c2c(c1C(C)C)C(=O)[C@@]1(C)CC=C(C)[C@@H](CC=C(C)C)[C@H]1C2=O
• InChI: InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/t16-,21+,26+/m1/s1
• InChIKey: JIBJRIUIIPXXGN-LVARUYSCSA-N
• XLogP: 5.66
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?

The IUPAC name of (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde (CID 162871738) is (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde.

What is the SMILES notation for (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?

The canonical SMILES for (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde is COc1c(O)c(C=O)c2c(c1C(C)C)C(=O)[C@@]1(C)CC=C(C)[C@@H](CC=C(C)C)[C@H]1C2=O.

What is the InChIKey of (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?

The InChIKey is JIBJRIUIIPXXGN-LVARUYSCSA-N. The full InChI is InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/t16-,21+,26+/m1/s1.

What are the key properties of (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?

(8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde has a molecular weight of 424.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde is sourced from PubChem (CID 162871738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).