(1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione

C30H40O6 — CID 90726604

About (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione

(1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione (PubChem CID 90726604) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione.

Molecular Properties

• Compound Name: (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione
• PubChem CID: 90726604
• Molecular Formula: C30H40O6
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.28
• IUPAC Name: (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione
• SMILES: CC1=CC(=O)CC=C[C@@H]([C@@H](O)C=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
• InChI: InChI=1S/C30H40O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-6,8,11-15,18,23,25-29,32H,7,9-10,16-17,19-20H2,1-3H3/t23-,25-,26+,27-,28-,29-/m0/s1
• InChIKey: GSOLXDATBPTBJL-JJSLGHGJSA-N
• XLogP: 5.10
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione?

The IUPAC name of (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione (CID 90726604) is (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione.

What is the SMILES notation for (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione?

The canonical SMILES for (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione is CC1=CC(=O)CC=C[C@@H]([C@@H](O)C=C[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.

What is the InChIKey of (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione?

The InChIKey is GSOLXDATBPTBJL-JJSLGHGJSA-N. The full InChI is InChI=1S/C30H40O6/c1-21-15-16-34-26(19-21)13-14-28(32)29-11-4-7-24(31)18-22(2)17-23(3)20-27-10-5-8-25(35-27)9-6-12-30(33)36-29/h4-6,8,11-15,18,23,25-29,32H,7,9-10,16-17,19-20H2,1-3H3/t23-,25-,26+,27-,28-,29-/m0/s1.

What are the key properties of (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione?

(1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione has a molecular weight of 496.64 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,15S,17R)-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13,15-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-3,8,12,19-tetraene-5,11-dione is sourced from PubChem (CID 90726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).