[(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate

C26H36Cl2O10 — CID 23425973

About [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate

[(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate (PubChem CID 23425973) has the molecular formula C26H36Cl2O10 and a molecular weight of 579.47 g/mol. Its IUPAC name is [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate
• PubChem CID: 23425973
• Molecular Formula: C26H36Cl2O10
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.17
• IUPAC Name: [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate
• SMILES: CC(=O)OC(C=C(C)C)C(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@@](O)(CCl)[C@H]1O[C@@H]1C[C@@]2(O)CCl
• InChI: InChI=1S/C26H36Cl2O10/c1-13(2)8-19(35-14(3)29)22(36-15(4)30)18-10-34-24(37-16(5)31)21-17(18)6-7-25(32,11-27)23-20(38-23)9-26(21,33)12-28/h8,10,17,19-24,32-33H,6-7,9,11-12H2,1-5H3/t17-,19?,20-,21+,22?,23+,24-,25-,26-/m1/s1
• InChIKey: NLALWPMOIJEHSQ-LMRQHGTLSA-N
• XLogP: 2.74
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate?

The IUPAC name of [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate (CID 23425973) is [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate.

What is the SMILES notation for [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate?

The canonical SMILES for [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate is CC(=O)OC(C=C(C)C)C(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@@](O)(CCl)[C@H]1O[C@@H]1C[C@@]2(O)CCl.

What is the InChIKey of [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate?

The InChIKey is NLALWPMOIJEHSQ-LMRQHGTLSA-N. The full InChI is InChI=1S/C26H36Cl2O10/c1-13(2)8-19(35-14(3)29)22(36-15(4)30)18-10-34-24(37-16(5)31)21-17(18)6-7-25(32,11-27)23-20(38-23)9-26(21,33)12-28/h8,10,17,19-24,32-33H,6-7,9,11-12H2,1-5H3/t17-,19?,20-,21+,22?,23+,24-,25-,26-/m1/s1.

What are the key properties of [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate?

[(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate has a molecular weight of 579.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate is sourced from PubChem (CID 23425973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).