2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)

C50H74O13 — CID 162260108

About 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)

2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane) (PubChem CID 162260108) has the molecular formula C50H74O13 and a molecular weight of 887.15 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane).

Molecular Properties

• Compound Name: 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)
• PubChem CID: 162260108
• Molecular Formula: C50H74O13
• Molecular Weight: 887.15 g/mol
• Exact Mass: 886.53
• IUPAC Name: 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)
• SMILES: CO[C@@H]1/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.CO[C@H](/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)O)[C@H](C)O.[3H]C.[3H]C
• InChI: InChI=1S/C24H34O7.C24H32O6.2CH4/c1-14-12-15(2)21(23(27)28)17(13-14)8-7-9-20-22(31-24(4,5)30-20)18(26)10-11-19(29-6)16(3)25;1-14-12-15(2)21-17(13-14)8-7-9-20-22(30-24(4,5)29-20)18(25)10-11-19(27-6)16(3)28-23(21)26;;/h7-8,10-13,16,18-20,22,25-26H,9H2,1-6H3,(H,27,28);7-8,10-13,16,18-20,22,25H,9H2,1-6H3;2*1H4/b2*8-7+,11-10-;;/t2*16-,18?,19+,20-,22+;;/m00../s1/i;;2*1T
• InChIKey: ZZDACAHBCQZACP-UGWCUJRESA-N
• XLogP: 8.23
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.15
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)?

The IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane) (CID 162260108) is 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane).

What is the SMILES notation for 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)?

The canonical SMILES for 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane) is CO[C@@H]1/C=C\C(O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(C)cc(C)c2C(=O)O[C@H]1C.CO[C@H](/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)O)[C@H](C)O.[3H]C.[3H]C.

What is the InChIKey of 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)?

The InChIKey is ZZDACAHBCQZACP-UGWCUJRESA-N. The full InChI is InChI=1S/C24H34O7.C24H32O6.2CH4/c1-14-12-15(2)21(23(27)28)17(13-14)8-7-9-20-22(31-24(4,5)30-20)18(26)10-11-19(29-6)16(3)25;1-14-12-15(2)21-17(13-14)8-7-9-20-22(30-24(4,5)29-20)18(25)10-11-19(27-6)16(3)28-23(21)26;;/h7-8,10-13,16,18-20,22,25-26H,9H2,1-6H3,(H,27,28);7-8,10-13,16,18-20,22,25H,9H2,1-6H3;2*1H4/b2*8-7+,11-10-;;/t2*16-,18?,19+,20-,22+;;/m00../s1/i;;2*1T.

What are the key properties of 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane)?

2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane) has a molecular weight of 887.15 g/mol, XLogP of 8.23, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[(4S,5R)-5-[(Z,4R,5S)-1,5-dihydroxy-4-methoxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;(2E,5S,9R,11Z,13R,14S)-10-hydroxy-13-methoxy-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one;bis(tritiomethane) is sourced from PubChem (CID 162260108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).